(3aS,6E,10E,11aS)-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,4-dione

C15H18O3 — CID 14355934

IUPAC(3aS,6E,10E,11aS)-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,4-dione
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC(=O)[C@@H]12
InChIInChI=1S/C15H18O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,13-14H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t13-,14+/m0/s1
InChIKeyUHGPVULWHVSKDS-RPCLJMOQSA-N
MW246.31 g/mol
LogP2.73
Rot. Bonds

About (3aS,6E,10E,11aS)-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,4-dione

(3aS,6E,10E,11aS)-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,4-dione (PubChem CID 14355934) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3aS,6E,10E,11aS)-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,4-dione.

Molecular Properties

Compound Name(3aS,6E,10E,11aS)-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,4-dione
PubChem CID14355934
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3aS,6E,10E,11aS)-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,4-dione
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC(=O)[C@@H]12
InChIInChI=1S/C15H18O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,13-14H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t13-,14+/m0/s1
InChIKeyUHGPVULWHVSKDS-RPCLJMOQSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,6E,10E,11aS)-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,4-dione with MolForge

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Cyclodeca(b)furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS-(3aR*,6E,10E,11aS*))-
CID 6436243
(6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 5367559

Frequently Asked Questions

What is the IUPAC name of (3aS,6E,10E,11aS)-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,4-dione?
The IUPAC name of (3aS,6E,10E,11aS)-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,4-dione (CID 14355934) is (3aS,6E,10E,11aS)-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,4-dione.
What is the SMILES notation for (3aS,6E,10E,11aS)-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,4-dione?
The canonical SMILES for (3aS,6E,10E,11aS)-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,4-dione is C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC(=O)[C@@H]12.
What is the InChIKey of (3aS,6E,10E,11aS)-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,4-dione?
The InChIKey is UHGPVULWHVSKDS-RPCLJMOQSA-N. The full InChI is InChI=1S/C15H18O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,13-14H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t13-,14+/m0/s1.
What are the key properties of (3aS,6E,10E,11aS)-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,4-dione?
(3aS,6E,10E,11aS)-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,4-dione has a molecular weight of 246.31 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6E,10E,11aS)-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,4-dione is sourced from PubChem (CID 14355934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).