2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid

C17H28O4 — CID 18636577

IUPAC2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid
SMILESC[C@@]1(CC(=O)O)C(CCC(O)C2CCCCC2)=CC[C@@H]1O
InChIInChI=1S/C17H28O4/c1-17(11-16(20)21)13(8-10-15(17)19)7-9-14(18)12-5-3-2-4-6-12/h8,12,14-15,18-19H,2-7,9-11H2,1H3,(H,20,21)/t14?,15-,17+/m0/s1
InChIKeyZMPMAUZQZACGBK-IGGKNEPZSA-N
MW296.41 g/mol
LogP2.88
Rot. Bonds6

About 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid

2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid (PubChem CID 18636577) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid
PubChem CID18636577
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid
SMILESC[C@@]1(CC(=O)O)C(CCC(O)C2CCCCC2)=CC[C@@H]1O
InChIInChI=1S/C17H28O4/c1-17(11-16(20)21)13(8-10-15(17)19)7-9-14(18)12-5-3-2-4-6-12/h8,12,14-15,18-19H,2-7,9-11H2,1H3,(H,20,21)/t14?,15-,17+/m0/s1
InChIKeyZMPMAUZQZACGBK-IGGKNEPZSA-N
XLogP2.88
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

Hydroxypelenolide
CID 131752028
(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2-carboxylic acid
CID 155544010
(1S,4S,5S,10R)-1-cyclohexyl-10-hydroxy-8-methylspiro[4.5]dec-7-ene-4-carboxylic acid
CID 155521135
(1S,4S,5S,10R)-10-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
CID 155556588
1b-Hydroxy-11a,13-dihydroalantolactone
CID 101936593
(3S,3aS,6E,9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-2-one
CID 68344591
methyl 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate
CID 70690918
(3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 155565607
Scabronine F
CID 9973912
(3R,3aS,6E,9R,10S,11aR)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-2-one
CID 101808627
(3R)-5-[(1S,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 162860265
8-Hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162894957

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid (CID 18636577) is 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid is C[C@@]1(CC(=O)O)C(CCC(O)C2CCCCC2)=CC[C@@H]1O.
What is the InChIKey of 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid?
The InChIKey is ZMPMAUZQZACGBK-IGGKNEPZSA-N. The full InChI is InChI=1S/C17H28O4/c1-17(11-16(20)21)13(8-10-15(17)19)7-9-14(18)12-5-3-2-4-6-12/h8,12,14-15,18-19H,2-7,9-11H2,1H3,(H,20,21)/t14?,15-,17+/m0/s1.
What are the key properties of 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid?
2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid has a molecular weight of 296.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-2-(3-cyclohexyl-3-hydroxypropyl)-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 18636577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).