[5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate

C28H40O6 — CID 162837932

IUPAC[5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
SMILESCC(=O)OC1CC2(C)C=CCC3(C(O)CCC(C)(C4CCCC4)C13)C2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C28H40O6/c1-18(29)34-21-16-25(2)11-6-12-27(28(25,32)14-9-19-15-23(31)33-17-19)22(30)10-13-26(3,24(21)27)20-7-4-5-8-20/h6,11,15,20-22,24,30,32H,4-5,7-10,12-14,16-17H2,1-3H3
InChIKeyNULUXOAYISTFMJ-UHFFFAOYSA-N
MW472.62 g/mol
LogP4.24
Rot. Bonds5

About [5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate

[5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate (PubChem CID 162837932) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is [5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate.

Molecular Properties

Compound Name[5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
PubChem CID162837932
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name[5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
SMILESCC(=O)OC1CC2(C)C=CCC3(C(O)CCC(C)(C4CCCC4)C13)C2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C28H40O6/c1-18(29)34-21-16-25(2)11-6-12-27(28(25,32)14-9-19-15-23(31)33-17-19)22(30)10-13-26(3,24(21)27)20-7-4-5-8-20/h6,11,15,20-22,24,30,32H,4-5,7-10,12-14,16-17H2,1-3H3
InChIKeyNULUXOAYISTFMJ-UHFFFAOYSA-N
XLogP4.24
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate with MolForge

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Related Compounds

[(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 163100977
[(1R,3R,4R,4aS,8S,8aS)-8-cyclopentyl-4-hydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162833744
[(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162832687
[(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 162829370
[4,5-dihydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162935093
[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 162950305
[(1R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 59101580
(1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
CID 162929979
[(1R,9R,10S,11R,13R,16S,17S)-16,17-dihydroxy-9,13-dimethyl-2-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[3-oxapentacyclo[7.7.3.01,10.02,13.05,10]nonadeca-4,14-diene-6,1'-cyclopentane]-11-yl] acetate
CID 163099828
(1S,2S,3S,6R,7S,8R,9R)-3-cyclohexyl-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
CID 163095003
[2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate
CID 163101903
trans-[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1S,4R,7R,9S,18R,23S,25R)-23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] (1R,3R)-3-(1-phenylcyclohexyl)cyclohexane-1-carboxylate
CID 163099897

Frequently Asked Questions

What is the IUPAC name of [5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate?
The IUPAC name of [5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate (CID 162837932) is [5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate.
What is the SMILES notation for [5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate?
The canonical SMILES for [5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate is CC(=O)OC1CC2(C)C=CCC3(C(O)CCC(C)(C4CCCC4)C13)C2(O)CCC1=CC(=O)OC1.
What is the InChIKey of [5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate?
The InChIKey is NULUXOAYISTFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O6/c1-18(29)34-21-16-25(2)11-6-12-27(28(25,32)14-9-19-15-23(31)33-17-19)22(30)10-13-26(3,24(21)27)20-7-4-5-8-20/h6,11,15,20-22,24,30,32H,4-5,7-10,12-14,16-17H2,1-3H3.
What are the key properties of [5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate?
[5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate has a molecular weight of 472.62 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate is sourced from PubChem (CID 162837932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).