(3aS,5S,8R)-5,8-dimethyl-1-methylidene-4,5,8,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione

C15H18O3 — CID 11658824

IUPAC(3aS,5S,8R)-5,8-dimethyl-1-methylidene-4,5,8,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione
SMILESC=C1C(=O)O[C@H]2C[C@H](C)C3=CC(=O)[C@H](C)C3CC12
InChIInChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h6-8,11-12,14H,3-5H2,1-2H3/t7-,8+,11?,12?,14-/m0/s1
InChIKeyWFHQPKSRGIPWQY-MVJYFEBYSA-N
MW246.31 g/mol
LogP2.28
Rot. Bonds

About (3aS,5S,8R)-5,8-dimethyl-1-methylidene-4,5,8,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione

(3aS,5S,8R)-5,8-dimethyl-1-methylidene-4,5,8,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione (PubChem CID 11658824) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3aS,5S,8R)-5,8-dimethyl-1-methylidene-4,5,8,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(3aS,5S,8R)-5,8-dimethyl-1-methylidene-4,5,8,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione
PubChem CID11658824
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3aS,5S,8R)-5,8-dimethyl-1-methylidene-4,5,8,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione
SMILESC=C1C(=O)O[C@H]2C[C@H](C)C3=CC(=O)[C@H](C)C3CC12
InChIInChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h6-8,11-12,14H,3-5H2,1-2H3/t7-,8+,11?,12?,14-/m0/s1
InChIKeyWFHQPKSRGIPWQY-MVJYFEBYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,8R)-5,8-dimethyl-1-methylidene-4,5,8,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione?
The IUPAC name of (3aS,5S,8R)-5,8-dimethyl-1-methylidene-4,5,8,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione (CID 11658824) is (3aS,5S,8R)-5,8-dimethyl-1-methylidene-4,5,8,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione.
What is the SMILES notation for (3aS,5S,8R)-5,8-dimethyl-1-methylidene-4,5,8,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione?
The canonical SMILES for (3aS,5S,8R)-5,8-dimethyl-1-methylidene-4,5,8,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione is C=C1C(=O)O[C@H]2C[C@H](C)C3=CC(=O)[C@H](C)C3CC12.
What is the InChIKey of (3aS,5S,8R)-5,8-dimethyl-1-methylidene-4,5,8,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione?
The InChIKey is WFHQPKSRGIPWQY-MVJYFEBYSA-N. The full InChI is InChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h6-8,11-12,14H,3-5H2,1-2H3/t7-,8+,11?,12?,14-/m0/s1.
What are the key properties of (3aS,5S,8R)-5,8-dimethyl-1-methylidene-4,5,8,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione?
(3aS,5S,8R)-5,8-dimethyl-1-methylidene-4,5,8,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione has a molecular weight of 246.31 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,8R)-5,8-dimethyl-1-methylidene-4,5,8,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione is sourced from PubChem (CID 11658824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).