(9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[4,5-b]furan-2-one

C15H18O2 — CID 11117870

IUPAC(9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[4,5-b]furan-2-one
SMILESCC1=CCC2=C(C)CCC3=C(C)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,13-14H,4,6-7H2,1-3H3/t13-,14-/m0/s1
InChIKeyFRPSUTLKKACGJQ-KBPBESRZSA-N
MW230.31 g/mol
LogP3.30
Rot. Bonds

About (9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[4,5-b]furan-2-one

(9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[4,5-b]furan-2-one (PubChem CID 11117870) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[4,5-b]furan-2-one
PubChem CID11117870
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[4,5-b]furan-2-one
SMILESCC1=CCC2=C(C)CCC3=C(C)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,13-14H,4,6-7H2,1-3H3/t13-,14-/m0/s1
InChIKeyFRPSUTLKKACGJQ-KBPBESRZSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[4,5-b]furan-2-one?
The IUPAC name of (9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[4,5-b]furan-2-one (CID 11117870) is (9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[4,5-b]furan-2-one is CC1=CCC2=C(C)CCC3=C(C)C(=O)O[C@@H]3[C@@H]12.
What is the InChIKey of (9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[4,5-b]furan-2-one?
The InChIKey is FRPSUTLKKACGJQ-KBPBESRZSA-N. The full InChI is InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,13-14H,4,6-7H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[4,5-b]furan-2-one?
(9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[4,5-b]furan-2-one has a molecular weight of 230.31 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 11117870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).