(3S,3aS,6Z,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid

C15H20O4 — CID 98050906

IUPAC(3S,3aS,6Z,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid
SMILESC/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(C(=O)O)=C/CC1
InChIInChI=1S/C15H20O4/c1-9-4-3-5-11(14(16)17)6-7-12-10(2)15(18)19-13(12)8-9/h5,8,10,12-13H,3-4,6-7H2,1-2H3,(H,16,17)/b9-8+,11-5-/t10-,12-,13+/m0/s1
InChIKeyJQZMBVCHIJERNH-STVAXTPNSA-N
MW264.32 g/mol
LogP2.70
Rot. Bonds1

About (3S,3aS,6Z,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid

(3S,3aS,6Z,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid (PubChem CID 98050906) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3S,3aS,6Z,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS,6Z,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid
PubChem CID98050906
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3S,3aS,6Z,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid
SMILESC/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(C(=O)O)=C/CC1
InChIInChI=1S/C15H20O4/c1-9-4-3-5-11(14(16)17)6-7-12-10(2)15(18)19-13(12)8-9/h5,8,10,12-13H,3-4,6-7H2,1-2H3,(H,16,17)/b9-8+,11-5-/t10-,12-,13+/m0/s1
InChIKeyJQZMBVCHIJERNH-STVAXTPNSA-N
XLogP2.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aS,6Z,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6Z,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid?
The IUPAC name of (3S,3aS,6Z,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid (CID 98050906) is (3S,3aS,6Z,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid.
What is the SMILES notation for (3S,3aS,6Z,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid?
The canonical SMILES for (3S,3aS,6Z,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid is C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(C(=O)O)=C/CC1.
What is the InChIKey of (3S,3aS,6Z,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid?
The InChIKey is JQZMBVCHIJERNH-STVAXTPNSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-4-3-5-11(14(16)17)6-7-12-10(2)15(18)19-13(12)8-9/h5,8,10,12-13H,3-4,6-7H2,1-2H3,(H,16,17)/b9-8+,11-5-/t10-,12-,13+/m0/s1.
What are the key properties of (3S,3aS,6Z,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid?
(3S,3aS,6Z,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6Z,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid is sourced from PubChem (CID 98050906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).