(3R,3aR,6aR,8S,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one

C21H32O10 — CID 162906184

IUPAC(3R,3aR,6aR,8S,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CO)[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12
InChIInChI=1S/C21H32O10/c1-8-3-4-11-18(31-20(27)21(11,28)7-23)14-9(2)12(5-10(8)14)29-19-17(26)16(25)15(24)13(6-22)30-19/h9-19,22-26,28H,1,3-7H2,2H3/t9-,10+,11-,12+,13-,14+,15-,16+,17-,18+,19-,21+/m1/s1
InChIKeyMVSPYXAIGOWGGA-SSQJFHSBSA-N
MW444.48 g/mol
LogP-1.94
Rot. Bonds4

About (3R,3aR,6aR,8S,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one

(3R,3aR,6aR,8S,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one (PubChem CID 162906184) has the molecular formula C21H32O10 and a molecular weight of 444.48 g/mol. Its IUPAC name is (3R,3aR,6aR,8S,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3R,3aR,6aR,8S,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID162906184
Molecular FormulaC21H32O10
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name(3R,3aR,6aR,8S,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CO)[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12
InChIInChI=1S/C21H32O10/c1-8-3-4-11-18(31-20(27)21(11,28)7-23)14-9(2)12(5-10(8)14)29-19-17(26)16(25)15(24)13(6-22)30-19/h9-19,22-26,28H,1,3-7H2,2H3/t9-,10+,11-,12+,13-,14+,15-,16+,17-,18+,19-,21+/m1/s1
InChIKeyMVSPYXAIGOWGGA-SSQJFHSBSA-N
XLogP-1.94
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 5-1.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,3aR,6aR,8S,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one with MolForge

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Related Compounds

(4R,4aR,6R,7R,7aS)-4,7-dimethyl-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
CID 162990650
(3aS,5aR,6R,9aS,9bS)-5a-methyl-3,9-dimethylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 163067342
[(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
CID 163026673
(3aR,4S,6aR,8S,9aR,9bR)-4-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 162988502
(2R,3R,4S,5S,6R)-2-[(3S,4R,5R)-2,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15156515
6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 14774596
(2S,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 99721432
(2R,3S,4R,5R,6S)-2-[(2S,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124905361
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102486295
(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122173797
(3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one
CID 58178411
2-(hydroxymethyl)-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 18345556

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR,8S,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3R,3aR,6aR,8S,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one (CID 162906184) is (3R,3aR,6aR,8S,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3R,3aR,6aR,8S,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3R,3aR,6aR,8S,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one is C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CO)[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12.
What is the InChIKey of (3R,3aR,6aR,8S,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one?
The InChIKey is MVSPYXAIGOWGGA-SSQJFHSBSA-N. The full InChI is InChI=1S/C21H32O10/c1-8-3-4-11-18(31-20(27)21(11,28)7-23)14-9(2)12(5-10(8)14)29-19-17(26)16(25)15(24)13(6-22)30-19/h9-19,22-26,28H,1,3-7H2,2H3/t9-,10+,11-,12+,13-,14+,15-,16+,17-,18+,19-,21+/m1/s1.
What are the key properties of (3R,3aR,6aR,8S,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one?
(3R,3aR,6aR,8S,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one has a molecular weight of 444.48 g/mol, XLogP of -1.94, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR,8S,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 162906184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).