(3R,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2-one

C15H20O2 — CID 163017020

IUPAC(3R,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CC=C[C@]2(C)C[C@H]3OC(=O)[C@H](C)[C@H]3C[C@H]12
InChIInChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h4,6,10-13H,1,5,7-8H2,2-3H3/t10-,11-,12-,13-,15-/m1/s1
InChIKeyVHANAQXZAJSCOS-FTQJZPFOSA-N
MW232.32 g/mol
LogP3.10
Rot. Bonds

About (3R,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2-one

(3R,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 163017020) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (3R,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID163017020
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(3R,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CC=C[C@]2(C)C[C@H]3OC(=O)[C@H](C)[C@H]3C[C@H]12
InChIInChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h4,6,10-13H,1,5,7-8H2,2-3H3/t10-,11-,12-,13-,15-/m1/s1
InChIKeyVHANAQXZAJSCOS-FTQJZPFOSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2-one with MolForge

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CID 3575
5,8a-dimethyl-3-methylidene-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho(2,3-b)furan-2-one
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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2-one (CID 163017020) is (3R,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CC=C[C@]2(C)C[C@H]3OC(=O)[C@H](C)[C@H]3C[C@H]12.
What is the InChIKey of (3R,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is VHANAQXZAJSCOS-FTQJZPFOSA-N. The full InChI is InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h4,6,10-13H,1,5,7-8H2,2-3H3/t10-,11-,12-,13-,15-/m1/s1.
What are the key properties of (3R,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2-one?
(3R,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 163017020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).