(6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-4,6a,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-2-one

C15H18O2 — CID 10537444

IUPAC(6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-4,6a,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(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/h4,11,13-14H,2,5-7H2,1,3H3/t11-,13-,14-/m0/s1
InChIKeyAUQBJGRMIQTFBR-UBHSHLNASA-N
MW230.31 g/mol
LogP3.16
Rot. Bonds

About (6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-4,6a,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-2-one

(6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-4,6a,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-2-one (PubChem CID 10537444) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-4,6a,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-4,6a,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
PubChem CID10537444
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-4,6a,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(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/h4,11,13-14H,2,5-7H2,1,3H3/t11-,13-,14-/m0/s1
InChIKeyAUQBJGRMIQTFBR-UBHSHLNASA-N
XLogP3.16
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 ≤ 53.16
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 (6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-4,6a,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-4,6a,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-2-one (CID 10537444) is (6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-4,6a,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-4,6a,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-4,6a,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-2-one is C=C1CC[C@H]2C(C)=CCC3=C(C)C(=O)O[C@@H]3[C@@H]12.
What is the InChIKey of (6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-4,6a,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-2-one?
The InChIKey is AUQBJGRMIQTFBR-UBHSHLNASA-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/h4,11,13-14H,2,5-7H2,1,3H3/t11-,13-,14-/m0/s1.
What are the key properties of (6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-4,6a,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-2-one?
(6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-4,6a,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-2-one has a molecular weight of 230.31 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-4,6a,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 10537444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).