[(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate

C17H20O3 — CID 102203539

IUPAC[(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate
SMILESC=C(C)[C@@H]1C[C@H](O)C(=C)[C@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C17H20O3/c1-11(2)14-9-15(18)12(3)16(10-14)20-17(19)13-7-5-4-6-8-13/h4-8,14-16,18H,1,3,9-10H2,2H3/t14-,15+,16-/m1/s1
InChIKeyPRDKOMOYONODRV-OWCLPIDISA-N
MW272.34 g/mol
LogP3.12
Rot. Bonds3

About [(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate

[(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate (PubChem CID 102203539) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is [(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate
PubChem CID102203539
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name[(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate
SMILESC=C(C)[C@@H]1C[C@H](O)C(=C)[C@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C17H20O3/c1-11(2)14-9-15(18)12(3)16(10-14)20-17(19)13-7-5-4-6-8-13/h4-8,14-16,18H,1,3,9-10H2,2H3/t14-,15+,16-/m1/s1
InChIKeyPRDKOMOYONODRV-OWCLPIDISA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[(3S)-4-methylidenepyrrolidin-3-yl] benzoate
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[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
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[(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate
CID 11403778
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
(3,5-dimethylcyclohexyl) benzoate
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[3-[methoxy(methyl)carbamoyl]cyclobutyl] benzoate
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CID 11746436
(3-oxo-1,2-dihydroinden-2-yl) benzoate
CID 76516726
[(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 146209562
[(1R,2R,4S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-1-en-2-ylcyclopentyl] benzoate
CID 101386021

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate?
The IUPAC name of [(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate (CID 102203539) is [(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate.
What is the SMILES notation for [(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate?
The canonical SMILES for [(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate is C=C(C)[C@@H]1C[C@H](O)C(=C)[C@H](OC(=O)c2ccccc2)C1.
What is the InChIKey of [(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate?
The InChIKey is PRDKOMOYONODRV-OWCLPIDISA-N. The full InChI is InChI=1S/C17H20O3/c1-11(2)14-9-15(18)12(3)16(10-14)20-17(19)13-7-5-4-6-8-13/h4-8,14-16,18H,1,3,9-10H2,2H3/t14-,15+,16-/m1/s1.
What are the key properties of [(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate?
[(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate has a molecular weight of 272.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] benzoate is sourced from PubChem (CID 102203539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).