[(2S,3S,4S,5S,6R)-5-[(2S,3S,4R,5R,6S)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate

C51H80O25 — CID 162813981

About [(2S,3S,4S,5S,6R)-5-[(2S,3S,4R,5R,6S)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate

[(2S,3S,4S,5S,6R)-5-[(2S,3S,4R,5R,6S)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (PubChem CID 162813981) has the molecular formula C51H80O25 and a molecular weight of 1093.18 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-5-[(2S,3S,4R,5R,6S)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S,6R)-5-[(2S,3S,4R,5R,6S)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• PubChem CID: 162813981
• Molecular Formula: C51H80O25
• Molecular Weight: 1093.18 g/mol
• Exact Mass: 1092.50
• IUPAC Name: [(2S,3S,4S,5S,6R)-5-[(2S,3S,4R,5R,6S)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• SMILES: O=C(C=CC1CCC(O)C(O)C1)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3CC4C(CC(O)CC4O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@H]4O)OC3C3CCC(O)CC3)O[C@@H](COC(=O)C=CC3CCC(O)CC3)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C51H80O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-6-10-26(54)11-7-24)72-51-48(44(65)41(62)36(75-51)21-69-37(58)13-4-22-1-8-25(53)9-2-22)76-50-46(67)43(64)40(61)35(74-50)20-68-38(59)14-5-23-3-12-29(56)30(57)15-23/h4-5,13-14,22-36,39-57,60-67H,1-3,6-12,15-21H2/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34-,35-,36-,39-,40-,41+,42-,43+,44-,45+,46-,47?,48-,49+,50-,51+/m0/s1
• InChIKey: MJQFHWXEXYWOLU-GEAAKHTLSA-N
• XLogP: -4.05
• TPSA: 400.43 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.18
LogP ≤ 5	-4.05
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-5-[(2S,3S,4R,5R,6S)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The IUPAC name of [(2S,3S,4S,5S,6R)-5-[(2S,3S,4R,5R,6S)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (CID 162813981) is [(2S,3S,4S,5S,6R)-5-[(2S,3S,4R,5R,6S)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate.

What is the SMILES notation for [(2S,3S,4S,5S,6R)-5-[(2S,3S,4R,5R,6S)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The canonical SMILES for [(2S,3S,4S,5S,6R)-5-[(2S,3S,4R,5R,6S)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is O=C(C=CC1CCC(O)C(O)C1)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3CC4C(CC(O)CC4O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@H]4O)OC3C3CCC(O)CC3)O[C@@H](COC(=O)C=CC3CCC(O)CC3)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,3S,4S,5S,6R)-5-[(2S,3S,4R,5R,6S)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The InChIKey is MJQFHWXEXYWOLU-GEAAKHTLSA-N. The full InChI is InChI=1S/C51H80O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-6-10-26(54)11-7-24)72-51-48(44(65)41(62)36(75-51)21-69-37(58)13-4-22-1-8-25(53)9-2-22)76-50-46(67)43(64)40(61)35(74-50)20-68-38(59)14-5-23-3-12-29(56)30(57)15-23/h4-5,13-14,22-36,39-57,60-67H,1-3,6-12,15-21H2/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34-,35-,36-,39-,40-,41+,42-,43+,44-,45+,46-,47?,48-,49+,50-,51+/m0/s1.

What are the key properties of [(2S,3S,4S,5S,6R)-5-[(2S,3S,4R,5R,6S)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

[(2S,3S,4S,5S,6R)-5-[(2S,3S,4R,5R,6S)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate has a molecular weight of 1093.18 g/mol, XLogP of -4.05, 16 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6R)-5-[(2S,3S,4R,5R,6S)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162813981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).