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

C15H18O3 — CID 163016642

IUPAC(3S,3aR,4aR,8aR,9aR)-3,8a-dimethyl-5-methylidene-3,3a,4,4a,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione
SMILESC=C1C(=O)C=C[C@@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@@H]12
InChIInChI=1S/C15H18O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,8,10-11,13H,2,6-7H2,1,3H3/t8-,10+,11-,13+,15-/m0/s1
InChIKeyPCTOUSAHXOXMBC-WTNMTXSWSA-N
MW246.31 g/mol
LogP2.28
Rot. Bonds

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

(3S,3aR,4aR,8aR,9aR)-3,8a-dimethyl-5-methylidene-3,3a,4,4a,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione (PubChem CID 163016642) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3S,3aR,4aR,8aR,9aR)-3,8a-dimethyl-5-methylidene-3,3a,4,4a,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name(3S,3aR,4aR,8aR,9aR)-3,8a-dimethyl-5-methylidene-3,3a,4,4a,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione
PubChem CID163016642
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3S,3aR,4aR,8aR,9aR)-3,8a-dimethyl-5-methylidene-3,3a,4,4a,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione
SMILESC=C1C(=O)C=C[C@@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@@H]12
InChIInChI=1S/C15H18O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,8,10-11,13H,2,6-7H2,1,3H3/t8-,10+,11-,13+,15-/m0/s1
InChIKeyPCTOUSAHXOXMBC-WTNMTXSWSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S,3aR,4aR,8aR,9aR)-3,8a-dimethyl-5-methylidene-3,3a,4,4a,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4aR,8aR,9aR)-3,8a-dimethyl-5-methylidene-3,3a,4,4a,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione?
The IUPAC name of (3S,3aR,4aR,8aR,9aR)-3,8a-dimethyl-5-methylidene-3,3a,4,4a,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione (CID 163016642) is (3S,3aR,4aR,8aR,9aR)-3,8a-dimethyl-5-methylidene-3,3a,4,4a,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione.
What is the SMILES notation for (3S,3aR,4aR,8aR,9aR)-3,8a-dimethyl-5-methylidene-3,3a,4,4a,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione?
The canonical SMILES for (3S,3aR,4aR,8aR,9aR)-3,8a-dimethyl-5-methylidene-3,3a,4,4a,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione is C=C1C(=O)C=C[C@@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@@H]12.
What is the InChIKey of (3S,3aR,4aR,8aR,9aR)-3,8a-dimethyl-5-methylidene-3,3a,4,4a,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione?
The InChIKey is PCTOUSAHXOXMBC-WTNMTXSWSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,8,10-11,13H,2,6-7H2,1,3H3/t8-,10+,11-,13+,15-/m0/s1.
What are the key properties of (3S,3aR,4aR,8aR,9aR)-3,8a-dimethyl-5-methylidene-3,3a,4,4a,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione?
(3S,3aR,4aR,8aR,9aR)-3,8a-dimethyl-5-methylidene-3,3a,4,4a,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione has a molecular weight of 246.31 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4aR,8aR,9aR)-3,8a-dimethyl-5-methylidene-3,3a,4,4a,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione is sourced from PubChem (CID 163016642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).