(3S,3aR,6aR,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6-methyl-9-methylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

C15H20O4 — CID 162974248

IUPAC(3S,3aR,6aR,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6-methyl-9-methylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(C)=CC[C@@H]3[C@H](OC(=O)[C@@]3(O)CO)[C@@H]12
InChIInChI=1S/C15H20O4/c1-8-4-6-11-13(12-9(2)3-5-10(8)12)19-14(17)15(11,18)7-16/h4,10-13,16,18H,2-3,5-7H2,1H3/t10-,11+,12-,13-,15+/m0/s1
InChIKeyZLYAGNQILGTOEV-WHRXGGIHSA-N
MW264.32 g/mol
LogP1.18
Rot. Bonds1

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

(3S,3aR,6aR,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6-methyl-9-methylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (PubChem CID 162974248) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3S,3aR,6aR,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6-methyl-9-methylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aR,6aR,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6-methyl-9-methylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID162974248
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3S,3aR,6aR,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6-methyl-9-methylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(C)=CC[C@@H]3[C@H](OC(=O)[C@@]3(O)CO)[C@@H]12
InChIInChI=1S/C15H20O4/c1-8-4-6-11-13(12-9(2)3-5-10(8)12)19-14(17)15(11,18)7-16/h4,10-13,16,18H,2-3,5-7H2,1H3/t10-,11+,12-,13-,15+/m0/s1
InChIKeyZLYAGNQILGTOEV-WHRXGGIHSA-N
XLogP1.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6-methyl-9-methylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aR,6aR,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6-methyl-9-methylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (CID 162974248) is (3S,3aR,6aR,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6-methyl-9-methylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aR,6aR,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6-methyl-9-methylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aR,6aR,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6-methyl-9-methylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one is C=C1CC[C@H]2C(C)=CC[C@@H]3[C@H](OC(=O)[C@@]3(O)CO)[C@@H]12.
What is the InChIKey of (3S,3aR,6aR,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6-methyl-9-methylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The InChIKey is ZLYAGNQILGTOEV-WHRXGGIHSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-4-6-11-13(12-9(2)3-5-10(8)12)19-14(17)15(11,18)7-16/h4,10-13,16,18H,2-3,5-7H2,1H3/t10-,11+,12-,13-,15+/m0/s1.
What are the key properties of (3S,3aR,6aR,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6-methyl-9-methylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
(3S,3aR,6aR,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6-methyl-9-methylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one has a molecular weight of 264.32 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6-methyl-9-methylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 162974248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).