(1S,4S,5S,9S)-1-cyclohexyl-9-hydroxy-8-methylspiro[4.5]dec-7-ene-4-carboxylic acid

C18H28O3 — CID 155521284

IUPAC(1S,4S,5S,9S)-1-cyclohexyl-9-hydroxy-8-methylspiro[4.5]dec-7-ene-4-carboxylic acid
SMILESCC1=CC[C@@]2(C[C@@H]1O)[C@@H](C(=O)O)CC[C@H]2C1CCCCC1
InChIInChI=1S/C18H28O3/c1-12-9-10-18(11-16(12)19)14(7-8-15(18)17(20)21)13-5-3-2-4-6-13/h9,13-16,19H,2-8,10-11H2,1H3,(H,20,21)/t14-,15+,16-,18-/m0/s1
InChIKeyZEQATYGPOXRDTP-DFGXFYAUSA-N
MW292.42 g/mol
LogP3.76
Rot. Bonds2

About (1S,4S,5S,9S)-1-cyclohexyl-9-hydroxy-8-methylspiro[4.5]dec-7-ene-4-carboxylic acid

(1S,4S,5S,9S)-1-cyclohexyl-9-hydroxy-8-methylspiro[4.5]dec-7-ene-4-carboxylic acid (PubChem CID 155521284) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (1S,4S,5S,9S)-1-cyclohexyl-9-hydroxy-8-methylspiro[4.5]dec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5S,9S)-1-cyclohexyl-9-hydroxy-8-methylspiro[4.5]dec-7-ene-4-carboxylic acid
PubChem CID155521284
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(1S,4S,5S,9S)-1-cyclohexyl-9-hydroxy-8-methylspiro[4.5]dec-7-ene-4-carboxylic acid
SMILESCC1=CC[C@@]2(C[C@@H]1O)[C@@H](C(=O)O)CC[C@H]2C1CCCCC1
InChIInChI=1S/C18H28O3/c1-12-9-10-18(11-16(12)19)14(7-8-15(18)17(20)21)13-5-3-2-4-6-13/h9,13-16,19H,2-8,10-11H2,1H3,(H,20,21)/t14-,15+,16-,18-/m0/s1
InChIKeyZEQATYGPOXRDTP-DFGXFYAUSA-N
XLogP3.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,9S)-1-cyclohexyl-9-hydroxy-8-methylspiro[4.5]dec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4S,5S,9S)-1-cyclohexyl-9-hydroxy-8-methylspiro[4.5]dec-7-ene-4-carboxylic acid (CID 155521284) is (1S,4S,5S,9S)-1-cyclohexyl-9-hydroxy-8-methylspiro[4.5]dec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4S,5S,9S)-1-cyclohexyl-9-hydroxy-8-methylspiro[4.5]dec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4S,5S,9S)-1-cyclohexyl-9-hydroxy-8-methylspiro[4.5]dec-7-ene-4-carboxylic acid is CC1=CC[C@@]2(C[C@@H]1O)[C@@H](C(=O)O)CC[C@H]2C1CCCCC1.
What is the InChIKey of (1S,4S,5S,9S)-1-cyclohexyl-9-hydroxy-8-methylspiro[4.5]dec-7-ene-4-carboxylic acid?
The InChIKey is ZEQATYGPOXRDTP-DFGXFYAUSA-N. The full InChI is InChI=1S/C18H28O3/c1-12-9-10-18(11-16(12)19)14(7-8-15(18)17(20)21)13-5-3-2-4-6-13/h9,13-16,19H,2-8,10-11H2,1H3,(H,20,21)/t14-,15+,16-,18-/m0/s1.
What are the key properties of (1S,4S,5S,9S)-1-cyclohexyl-9-hydroxy-8-methylspiro[4.5]dec-7-ene-4-carboxylic acid?
(1S,4S,5S,9S)-1-cyclohexyl-9-hydroxy-8-methylspiro[4.5]dec-7-ene-4-carboxylic acid has a molecular weight of 292.42 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,9S)-1-cyclohexyl-9-hydroxy-8-methylspiro[4.5]dec-7-ene-4-carboxylic acid is sourced from PubChem (CID 155521284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).