3-[(3E,7E)-10-[(1S,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one

C25H38O5 — CID 11327560

IUPAC3-[(3E,7E)-10-[(1S,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one
SMILESCC(=O)[C@]1(CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)OC2O)[C@H](O)CCC1(C)C
InChIInChI=1S/C25H38O5/c1-17(10-7-11-20-16-22(28)30-23(20)29)8-6-9-18(2)12-15-25(19(3)26)21(27)13-14-24(25,4)5/h9-10,16,21,23,27,29H,6-8,11-15H2,1-5H3/b17-10+,18-9+/t21-,23?,25-/m1/s1
InChIKeyBDWHNXBIFYPWRV-QSHAYMRXSA-N
MW418.57 g/mol
LogP4.78
Rot. Bonds10

About 3-[(3E,7E)-10-[(1S,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one

3-[(3E,7E)-10-[(1S,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one (PubChem CID 11327560) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is 3-[(3E,7E)-10-[(1S,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3E,7E)-10-[(1S,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one
PubChem CID11327560
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name3-[(3E,7E)-10-[(1S,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one
SMILESCC(=O)[C@]1(CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)OC2O)[C@H](O)CCC1(C)C
InChIInChI=1S/C25H38O5/c1-17(10-7-11-20-16-22(28)30-23(20)29)8-6-9-18(2)12-15-25(19(3)26)21(27)13-14-24(25,4)5/h9-10,16,21,23,27,29H,6-8,11-15H2,1-5H3/b17-10+,18-9+/t21-,23?,25-/m1/s1
InChIKeyBDWHNXBIFYPWRV-QSHAYMRXSA-N
XLogP4.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3E,7E)-10-[(1S,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,7E)-10-[(1S,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one?
The IUPAC name of 3-[(3E,7E)-10-[(1S,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one (CID 11327560) is 3-[(3E,7E)-10-[(1S,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one.
What is the SMILES notation for 3-[(3E,7E)-10-[(1S,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one?
The canonical SMILES for 3-[(3E,7E)-10-[(1S,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one is CC(=O)[C@]1(CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)OC2O)[C@H](O)CCC1(C)C.
What is the InChIKey of 3-[(3E,7E)-10-[(1S,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one?
The InChIKey is BDWHNXBIFYPWRV-QSHAYMRXSA-N. The full InChI is InChI=1S/C25H38O5/c1-17(10-7-11-20-16-22(28)30-23(20)29)8-6-9-18(2)12-15-25(19(3)26)21(27)13-14-24(25,4)5/h9-10,16,21,23,27,29H,6-8,11-15H2,1-5H3/b17-10+,18-9+/t21-,23?,25-/m1/s1.
What are the key properties of 3-[(3E,7E)-10-[(1S,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one?
3-[(3E,7E)-10-[(1S,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one has a molecular weight of 418.57 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,7E)-10-[(1S,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one is sourced from PubChem (CID 11327560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).