(3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one

C15H18O2 — CID 904198

IUPAC(3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)CCC=C(C)C3=C[C@H]12
InChIInChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h5,7,11,13H,2,4,6,8H2,1,3H3/t11-,13-,15-/m1/s1
InChIKeyVABBBANAQPBXBX-UXIGCNINSA-N
MW230.31 g/mol
LogP3.16
Rot. Bonds

About (3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one

(3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one (PubChem CID 904198) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one
PubChem CID904198
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)CCC=C(C)C3=C[C@H]12
InChIInChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h5,7,11,13H,2,4,6,8H2,1,3H3/t11-,13-,15-/m1/s1
InChIKeyVABBBANAQPBXBX-UXIGCNINSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one (CID 904198) is (3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one is C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC=C(C)C3=C[C@H]12.
What is the InChIKey of (3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one?
The InChIKey is VABBBANAQPBXBX-UXIGCNINSA-N. The full InChI is InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h5,7,11,13H,2,4,6,8H2,1,3H3/t11-,13-,15-/m1/s1.
What are the key properties of (3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one?
(3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-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 (3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-7,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 904198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).