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

C25H38O5 — CID 163029455

IUPAC(2R)-3-[(3E,7E)-10-[(1R,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)O[C@H]2O)[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-HZTFXPOSSA-N
MW418.57 g/mol
LogP4.78
Rot. Bonds10

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

(2R)-3-[(3E,7E)-10-[(1R,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one (PubChem CID 163029455) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is (2R)-3-[(3E,7E)-10-[(1R,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-3-[(3E,7E)-10-[(1R,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one
PubChem CID163029455
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name(2R)-3-[(3E,7E)-10-[(1R,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)O[C@H]2O)[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-HZTFXPOSSA-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 (2R)-3-[(3E,7E)-10-[(1R,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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Launch Full Analysis

Related Compounds

(2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one
CID 163046071
(2S)-2-hydroxy-3-[(2R,6R)-6-hydroxy-5-[(E)-4-methyl-6-(2,2,6-trimethylcyclohexyl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 71595571
[(2R)-3-[(2R,6S)-6-hydroxy-5-[(E)-4-methyl-6-[(1S,2S)-2-methyl-1-prop-1-en-2-ylcyclopentyl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate
CID 163188444
3-[4,8-dimethyl-10-(1,2,6-trimethylcyclohex-2-en-1-yl)deca-3,7-dienyl]-2H-furan-5-one
CID 85146845
(2R)-4-(4,8-dimethylnona-3,7-dienyl)-2-hydroxy-2H-furan-5-one
CID 162932378
3-hexadeca-7,10-dienyl-2-hydroxy-2H-furan-5-one
CID 54276647
(3aS,4R,7aS)-4-hydroxy-2-oxo-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide
CID 163110127
4-hydroxy-2-oxo-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide
CID 163110126
2-[(3R)-3-hydroxy-3-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]propylidene]-6-methyl-8-[(1R,2R)-2-methyl-1-prop-1-en-2-ylcyclopentyl]oct-5-enal
CID 162915373
(2S)-3-[2-[(1S,2R,4aR,5S,6R,7R,8aS)-6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 38352023
(2S)-3-[2-[(1R,2R,4aR,5R,6S,7S,8aR)-6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 124870895
(4aR,5S,6S,8S,8aR)-8-hydroxy-5-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 51694037

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(3E,7E)-10-[(1R,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one?
The IUPAC name of (2R)-3-[(3E,7E)-10-[(1R,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one (CID 163029455) is (2R)-3-[(3E,7E)-10-[(1R,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 (2R)-3-[(3E,7E)-10-[(1R,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one?
The canonical SMILES for (2R)-3-[(3E,7E)-10-[(1R,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)O[C@H]2O)[C@H](O)CCC1(C)C.
What is the InChIKey of (2R)-3-[(3E,7E)-10-[(1R,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one?
The InChIKey is BDWHNXBIFYPWRV-HZTFXPOSSA-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 (2R)-3-[(3E,7E)-10-[(1R,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one?
(2R)-3-[(3E,7E)-10-[(1R,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 (2R)-3-[(3E,7E)-10-[(1R,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 163029455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).