(3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione

C14H18O4 — CID 53328018

IUPAC(3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
SMILESC=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2CC(=O)C[C@@H]12
InChIInChI=1S/C14H18O4/c1-6-3-11(16)12-7(2)14(17)18-13(12)10-5-8(15)4-9(6)10/h7,9-13,16H,1,3-5H2,2H3/t7-,9-,10-,11-,12+,13+/m0/s1
InChIKeyOFCPFJBHYYGYRX-ZNNZHFKNSA-N
MW250.29 g/mol
LogP1.08
Rot. Bonds

About (3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione

(3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione (PubChem CID 53328018) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione.

Molecular Properties

Compound Name(3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
PubChem CID53328018
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
SMILESC=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2CC(=O)C[C@@H]12
InChIInChI=1S/C14H18O4/c1-6-3-11(16)12-7(2)14(17)18-13(12)10-5-8(15)4-9(6)10/h7,9-13,16H,1,3-5H2,2H3/t7-,9-,10-,11-,12+,13+/m0/s1
InChIKeyOFCPFJBHYYGYRX-ZNNZHFKNSA-N
XLogP1.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The IUPAC name of (3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione (CID 53328018) is (3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione.
What is the SMILES notation for (3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The canonical SMILES for (3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione is C=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2CC(=O)C[C@@H]12.
What is the InChIKey of (3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The InChIKey is OFCPFJBHYYGYRX-ZNNZHFKNSA-N. The full InChI is InChI=1S/C14H18O4/c1-6-3-11(16)12-7(2)14(17)18-13(12)10-5-8(15)4-9(6)10/h7,9-13,16H,1,3-5H2,2H3/t7-,9-,10-,11-,12+,13+/m0/s1.
What are the key properties of (3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
(3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione has a molecular weight of 250.29 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione is sourced from PubChem (CID 53328018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).