(4aR,8aS,9aS)-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione

C15H16O3 — CID 11499720

IUPAC(4aR,8aS,9aS)-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione
SMILESC=C1C(=O)C=C[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,11,13H,2,6-7H2,1,3H3/t11-,13-,15+/m0/s1
InChIKeyVPYYTRFLULKROP-CORIIIEPSA-N
MW244.29 g/mol
LogP2.34
Rot. Bonds

About (4aR,8aS,9aS)-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione

(4aR,8aS,9aS)-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione (PubChem CID 11499720) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (4aR,8aS,9aS)-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name(4aR,8aS,9aS)-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione
PubChem CID11499720
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(4aR,8aS,9aS)-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione
SMILESC=C1C(=O)C=C[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,11,13H,2,6-7H2,1,3H3/t11-,13-,15+/m0/s1
InChIKeyVPYYTRFLULKROP-CORIIIEPSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.34
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 (4aR,8aS,9aS)-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione?
The IUPAC name of (4aR,8aS,9aS)-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione (CID 11499720) is (4aR,8aS,9aS)-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione.
What is the SMILES notation for (4aR,8aS,9aS)-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione?
The canonical SMILES for (4aR,8aS,9aS)-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione is C=C1C(=O)C=C[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12.
What is the InChIKey of (4aR,8aS,9aS)-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione?
The InChIKey is VPYYTRFLULKROP-CORIIIEPSA-N. The full InChI is InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,11,13H,2,6-7H2,1,3H3/t11-,13-,15+/m0/s1.
What are the key properties of (4aR,8aS,9aS)-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione?
(4aR,8aS,9aS)-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione has a molecular weight of 244.29 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS,9aS)-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione is sourced from PubChem (CID 11499720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).