[(3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 8-(3-octyloxiran-2-yl)octanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate

C158H296O58 — CID 159192707

About [(3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 8-(3-octyloxiran-2-yl)octanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate

[(3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 8-(3-octyloxiran-2-yl)octanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate (PubChem CID 159192707) has the molecular formula C158H296O58 and a molecular weight of 3124.05 g/mol. Its IUPAC name is [(3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 8-(3-octyloxiran-2-yl)octanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate.

Molecular Properties

• Compound Name: [(3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 8-(3-octyloxiran-2-yl)octanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate
• PubChem CID: 159192707
• Molecular Formula: C158H296O58
• Molecular Weight: 3124.05 g/mol
• Exact Mass: 3122.02
• IUPAC Name: [(3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 8-(3-octyloxiran-2-yl)octanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate
• SMILES: CCCCCCCCC1OC1CCCCCCCC(=O)OC1[C@H](O)C(CO)O[C@H](OC)[C@H]1O.CCCCCCCCC1OC1CCCCCCCC(=O)OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.CCCCCCCCC1OC1CCCCCCCC(=O)OCC1O[C@H](OC)C(O)[C@@H](O)[C@@H]1O.CCCCCCCCC1OC1CCCCCCCC(=O)OCC1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)C(O)CO)C(O)[C@@H](O)[C@@H]1O.CCCCCCCCC1OC1CCCCCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.CCCCCCCCC1OC1CCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/2C30H56O13.2C25H46O8.2C24H46O8/c1-2-3-4-5-7-10-13-21-22(42-21)14-11-8-6-9-12-15-24(34)40-17-19(32)25(35)26(36)20(33)18-41-30-29(39)28(38)27(37)23(16-31)43-30;1-2-3-4-5-7-10-13-21-22(42-21)14-11-8-6-9-12-15-24(34)40-18-23-27(37)28(38)29(39)30(43-23)41-17-20(33)26(36)25(35)19(32)16-31;1-3-4-5-6-8-11-14-18-19(31-18)15-12-9-7-10-13-16-21(27)33-24-22(28)20(17-26)32-25(30-2)23(24)29;1-3-4-5-6-8-11-14-18-19(32-18)15-12-9-7-10-13-16-21(26)31-17-20-22(27)23(28)24(29)25(30-2)33-20;2*1-2-3-4-5-7-10-13-20-21(32-20)14-11-8-6-9-12-15-22(28)31-17-19(27)24(30)23(29)18(26)16-25/h2*19-23,25-33,35-39H,2-18H2,1H3;18-20,22-26,28-29H,3-17H2,1-2H3;18-20,22-25,27-29H,3-17H2,1-2H3;2*18-21,23-27,29-30H,2-17H2,1H3/t2*19?,20-,21?,22?,23?,25-,26-,27-,28+,29?,30+;2*18?,19?,20?,22-,23+,24?,25+;18-,19+,20?,21?,23+,24+;18-,19+,20?,21?,23-,24-/m111101/s1
• InChIKey: KOHDQPMHHRKSIN-KJSZMLMQSA-N
• XLogP: 10.97
• TPSA: 954.18 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 58
• Rotatable Bonds: 126
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3124.05
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 8-(3-octyloxiran-2-yl)octanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate?

The IUPAC name of [(3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 8-(3-octyloxiran-2-yl)octanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate (CID 159192707) is [(3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 8-(3-octyloxiran-2-yl)octanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate.

What is the SMILES notation for [(3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 8-(3-octyloxiran-2-yl)octanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate?

The canonical SMILES for [(3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 8-(3-octyloxiran-2-yl)octanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate is CCCCCCCCC1OC1CCCCCCCC(=O)OC1[C@H](O)C(CO)O[C@H](OC)[C@H]1O.CCCCCCCCC1OC1CCCCCCCC(=O)OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.CCCCCCCCC1OC1CCCCCCCC(=O)OCC1O[C@H](OC)C(O)[C@@H](O)[C@@H]1O.CCCCCCCCC1OC1CCCCCCCC(=O)OCC1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)C(O)CO)C(O)[C@@H](O)[C@@H]1O.CCCCCCCCC1OC1CCCCCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.CCCCCCCCC1OC1CCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of [(3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 8-(3-octyloxiran-2-yl)octanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate?

The InChIKey is KOHDQPMHHRKSIN-KJSZMLMQSA-N. The full InChI is InChI=1S/2C30H56O13.2C25H46O8.2C24H46O8/c1-2-3-4-5-7-10-13-21-22(42-21)14-11-8-6-9-12-15-24(34)40-17-19(32)25(35)26(36)20(33)18-41-30-29(39)28(38)27(37)23(16-31)43-30;1-2-3-4-5-7-10-13-21-22(42-21)14-11-8-6-9-12-15-24(34)40-18-23-27(37)28(38)29(39)30(43-23)41-17-20(33)26(36)25(35)19(32)16-31;1-3-4-5-6-8-11-14-18-19(31-18)15-12-9-7-10-13-16-21(27)33-24-22(28)20(17-26)32-25(30-2)23(24)29;1-3-4-5-6-8-11-14-18-19(32-18)15-12-9-7-10-13-16-21(26)31-17-20-22(27)23(28)24(29)25(30-2)33-20;2*1-2-3-4-5-7-10-13-20-21(32-20)14-11-8-6-9-12-15-22(28)31-17-19(27)24(30)23(29)18(26)16-25/h2*19-23,25-33,35-39H,2-18H2,1H3;18-20,22-26,28-29H,3-17H2,1-2H3;18-20,22-25,27-29H,3-17H2,1-2H3;2*18-21,23-27,29-30H,2-17H2,1H3/t2*19?,20-,21?,22?,23?,25-,26-,27-,28+,29?,30+;2*18?,19?,20?,22-,23+,24?,25+;18-,19+,20?,21?,23+,24+;18-,19+,20?,21?,23-,24-/m111101/s1.

What are the key properties of [(3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 8-(3-octyloxiran-2-yl)octanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate?

[(3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 8-(3-octyloxiran-2-yl)octanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate has a molecular weight of 3124.05 g/mol, XLogP of 10.97, 126 rotatable bonds, 32 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 8-(3-octyloxiran-2-yl)octanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate is sourced from PubChem (CID 159192707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).