(3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

C21H28O9 — CID 162797488

IUPAC(3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3C[C@H](O)C(=C)[C@@H]2C[C@@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)O[C@H]1CO
InChIInChI=1S/C21H28O9/c1-7-10-5-13(28-19-14(6-22)29-21(27)17(25)16(19)24)9(3)15(10)18-11(4-12(7)23)8(2)20(26)30-18/h10-19,21-25,27H,1-6H2/t10-,11-,12-,13-,14-,15-,16-,17+,18-,19+,21-/m0/s1
InChIKeyIWZJWMTZANQLFH-GBTSFBMRSA-N
MW424.45 g/mol
LogP-1.22
Rot. Bonds3

About (3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

(3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 162797488) has the molecular formula C21H28O9 and a molecular weight of 424.45 g/mol. Its IUPAC name is (3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID162797488
Molecular FormulaC21H28O9
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name(3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3C[C@H](O)C(=C)[C@@H]2C[C@@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)O[C@H]1CO
InChIInChI=1S/C21H28O9/c1-7-10-5-13(28-19-14(6-22)29-21(27)17(25)16(19)24)9(3)15(10)18-11(4-12(7)23)8(2)20(26)30-18/h10-19,21-25,27H,1-6H2/t10-,11-,12-,13-,14-,15-,16-,17+,18-,19+,21-/m0/s1
InChIKeyIWZJWMTZANQLFH-GBTSFBMRSA-N
XLogP-1.22
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 5-1.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 162797488) is (3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3C[C@H](O)C(=C)[C@@H]2C[C@@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)O[C@H]1CO.
What is the InChIKey of (3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is IWZJWMTZANQLFH-GBTSFBMRSA-N. The full InChI is InChI=1S/C21H28O9/c1-7-10-5-13(28-19-14(6-22)29-21(27)17(25)16(19)24)9(3)15(10)18-11(4-12(7)23)8(2)20(26)30-18/h10-19,21-25,27H,1-6H2/t10-,11-,12-,13-,14-,15-,16-,17+,18-,19+,21-/m0/s1.
What are the key properties of (3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 424.45 g/mol, XLogP of -1.22, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 162797488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).