[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate

C51H81O26+ — CID 162803440

About [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate

[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (PubChem CID 162803440) has the molecular formula C51H81O26+ and a molecular weight of 1110.18 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• PubChem CID: 162803440
• Molecular Formula: C51H81O26+
• Molecular Weight: 1110.18 g/mol
• Exact Mass: 1109.50
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-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(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC(O)CC4[OH+]C3C3CCC(O)C(O)C3)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/C51H80O26/c52-18-34-39(61)42(64)45(67)49(74-34)72-32-16-25(54)15-31-26(32)17-33(47(71-31)23-6-10-28(56)30(58)14-23)73-51-48(44(66)41(63)36(76-51)20-70-37(59)11-4-21-1-7-24(53)8-2-21)77-50-46(68)43(65)40(62)35(75-50)19-69-38(60)12-5-22-3-9-27(55)29(57)13-22/h4-5,11-12,21-36,39-58,61-68H,1-3,6-10,13-20H2/p+1/t21?,22?,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-/m1/s1
• InChIKey: VVBACMUUMMOQNL-NTLMDTMCSA-O
• XLogP: -5.57
• TPSA: 424.23 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.18
LogP ≤ 5	-5.57
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (CID 162803440) is [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-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(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC(O)CC4[OH+]C3C3CCC(O)C(O)C3)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 [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The InChIKey is VVBACMUUMMOQNL-NTLMDTMCSA-O. The full InChI is InChI=1S/C51H80O26/c52-18-34-39(61)42(64)45(67)49(74-34)72-32-16-25(54)15-31-26(32)17-33(47(71-31)23-6-10-28(56)30(58)14-23)73-51-48(44(66)41(63)36(76-51)20-70-37(59)11-4-21-1-7-24(53)8-2-21)77-50-46(68)43(65)40(62)35(75-50)19-69-38(60)12-5-22-3-9-27(55)29(57)13-22/h4-5,11-12,21-36,39-58,61-68H,1-3,6-10,13-20H2/p+1/t21?,22?,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-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate has a molecular weight of 1110.18 g/mol, XLogP of -5.57, 16 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162803440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).