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

C15H20O4 — CID 129375113

IUPAC(3aR,6S,6aS,9aR,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione
SMILESC=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@]1(O)CCC(=O)[C@]21C
InChIInChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10+,12+,14+,15-/m0/s1
InChIKeyGEUJJEYGSRWXPC-BDUWQXIASA-N
MW264.32 g/mol
LogP1.61
Rot. Bonds

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

(3aR,6S,6aS,9aR,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione (PubChem CID 129375113) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3aR,6S,6aS,9aR,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione.

Molecular Properties

Compound Name(3aR,6S,6aS,9aR,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione
PubChem CID129375113
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3aR,6S,6aS,9aR,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione
SMILESC=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@]1(O)CCC(=O)[C@]21C
InChIInChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10+,12+,14+,15-/m0/s1
InChIKeyGEUJJEYGSRWXPC-BDUWQXIASA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS,9aR,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
The IUPAC name of (3aR,6S,6aS,9aR,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione (CID 129375113) is (3aR,6S,6aS,9aR,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione.
What is the SMILES notation for (3aR,6S,6aS,9aR,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
The canonical SMILES for (3aR,6S,6aS,9aR,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione is C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@]1(O)CCC(=O)[C@]21C.
What is the InChIKey of (3aR,6S,6aS,9aR,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
The InChIKey is GEUJJEYGSRWXPC-BDUWQXIASA-N. The full InChI is InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10+,12+,14+,15-/m0/s1.
What are the key properties of (3aR,6S,6aS,9aR,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
(3aR,6S,6aS,9aR,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione has a molecular weight of 264.32 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS,9aR,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione is sourced from PubChem (CID 129375113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).