(3aS,10E,11aS)-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione

C15H18O3 — CID 162921484

IUPAC(3aS,10E,11aS)-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione
SMILESC=C1CC[C@H]2C(=C)C(=O)O[C@H]2/C=C(\C)CCC1=O
InChIInChI=1S/C15H18O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12,14H,2-7H2,1H3/b9-8+/t12-,14-/m0/s1
InChIKeyDINAUSDUEQEZGW-DENSBJQYSA-N
MW246.31 g/mol
LogP2.73
Rot. Bonds

About (3aS,10E,11aS)-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione

(3aS,10E,11aS)-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione (PubChem CID 162921484) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3aS,10E,11aS)-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione.

Molecular Properties

Compound Name(3aS,10E,11aS)-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione
PubChem CID162921484
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3aS,10E,11aS)-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione
SMILESC=C1CC[C@H]2C(=C)C(=O)O[C@H]2/C=C(\C)CCC1=O
InChIInChI=1S/C15H18O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12,14H,2-7H2,1H3/b9-8+/t12-,14-/m0/s1
InChIKeyDINAUSDUEQEZGW-DENSBJQYSA-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,10E,11aS)-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aS,10E,11aS)-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione?
The IUPAC name of (3aS,10E,11aS)-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione (CID 162921484) is (3aS,10E,11aS)-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione.
What is the SMILES notation for (3aS,10E,11aS)-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione?
The canonical SMILES for (3aS,10E,11aS)-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione is C=C1CC[C@H]2C(=C)C(=O)O[C@H]2/C=C(\C)CCC1=O.
What is the InChIKey of (3aS,10E,11aS)-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione?
The InChIKey is DINAUSDUEQEZGW-DENSBJQYSA-N. The full InChI is InChI=1S/C15H18O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12,14H,2-7H2,1H3/b9-8+/t12-,14-/m0/s1.
What are the key properties of (3aS,10E,11aS)-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione?
(3aS,10E,11aS)-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-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,10E,11aS)-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione is sourced from PubChem (CID 162921484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).