2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one

C21H34O11 — CID 162920507

IUPAC2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
SMILESO=C1CC(C2CCC(O)C(O)C2)OC2C1C(O)CC(O)C2C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H34O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h7-11,13-26,28-30H,1-6H2/t7?,8?,9?,10?,11?,13?,14-,15?,16?,17-,18+,19-,20?,21?/m1/s1
InChIKeyKENSJQBLLQOMOS-NSAANHDOSA-N
MW462.49 g/mol
LogP-3.56
Rot. Bonds3

About 2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one

2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one (PubChem CID 162920507) has the molecular formula C21H34O11 and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
PubChem CID162920507
Molecular FormulaC21H34O11
Molecular Weight462.49 g/mol
Exact Mass462.21
IUPAC Name2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
SMILESO=C1CC(C2CCC(O)C(O)C2)OC2C1C(O)CC(O)C2C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H34O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h7-11,13-26,28-30H,1-6H2/t7?,8?,9?,10?,11?,13?,14-,15?,16?,17-,18+,19-,20?,21?/m1/s1
InChIKeyKENSJQBLLQOMOS-NSAANHDOSA-N
XLogP-3.56
TPSA197.37 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500462.49
LogP ≤ 5-3.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The IUPAC name of 2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one (CID 162920507) is 2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one is O=C1CC(C2CCC(O)C(O)C2)OC2C1C(O)CC(O)C2C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The InChIKey is KENSJQBLLQOMOS-NSAANHDOSA-N. The full InChI is InChI=1S/C21H34O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h7-11,13-26,28-30H,1-6H2/t7?,8?,9?,10?,11?,13?,14-,15?,16?,17-,18+,19-,20?,21?/m1/s1.
What are the key properties of 2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one has a molecular weight of 462.49 g/mol, XLogP of -3.56, 3 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one is sourced from PubChem (CID 162920507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).