[1-[(2S,3R)-2-ethenyl-2-methyl-6-oxo-3-(phenylmethoxymethyl)cyclohexyl]-2-(2-methyl-1,3-dioxolan-2-yl)ethyl] acetate

C25H34O6 — CID 10646301

IUPAC[1-[(2S,3R)-2-ethenyl-2-methyl-6-oxo-3-(phenylmethoxymethyl)cyclohexyl]-2-(2-methyl-1,3-dioxolan-2-yl)ethyl] acetate
SMILESC=C[C@]1(C)C(C(CC2(C)OCCO2)OC(C)=O)C(=O)CC[C@H]1COCc1ccccc1
InChIInChI=1S/C25H34O6/c1-5-24(3)20(17-28-16-19-9-7-6-8-10-19)11-12-21(27)23(24)22(31-18(2)26)15-25(4)29-13-14-30-25/h5-10,20,22-23H,1,11-17H2,2-4H3/t20-,22?,23?,24-/m0/s1
InChIKeyOVKKLSRQVKBUAC-DZKQDOIXSA-N
MW430.54 g/mol
LogP4.08
Rot. Bonds9

About [1-[(2S,3R)-2-ethenyl-2-methyl-6-oxo-3-(phenylmethoxymethyl)cyclohexyl]-2-(2-methyl-1,3-dioxolan-2-yl)ethyl] acetate

[1-[(2S,3R)-2-ethenyl-2-methyl-6-oxo-3-(phenylmethoxymethyl)cyclohexyl]-2-(2-methyl-1,3-dioxolan-2-yl)ethyl] acetate (PubChem CID 10646301) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is [1-[(2S,3R)-2-ethenyl-2-methyl-6-oxo-3-(phenylmethoxymethyl)cyclohexyl]-2-(2-methyl-1,3-dioxolan-2-yl)ethyl] acetate.

Molecular Properties

Compound Name[1-[(2S,3R)-2-ethenyl-2-methyl-6-oxo-3-(phenylmethoxymethyl)cyclohexyl]-2-(2-methyl-1,3-dioxolan-2-yl)ethyl] acetate
PubChem CID10646301
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name[1-[(2S,3R)-2-ethenyl-2-methyl-6-oxo-3-(phenylmethoxymethyl)cyclohexyl]-2-(2-methyl-1,3-dioxolan-2-yl)ethyl] acetate
SMILESC=C[C@]1(C)C(C(CC2(C)OCCO2)OC(C)=O)C(=O)CC[C@H]1COCc1ccccc1
InChIInChI=1S/C25H34O6/c1-5-24(3)20(17-28-16-19-9-7-6-8-10-19)11-12-21(27)23(24)22(31-18(2)26)15-25(4)29-13-14-30-25/h5-10,20,22-23H,1,11-17H2,2-4H3/t20-,22?,23?,24-/m0/s1
InChIKeyOVKKLSRQVKBUAC-DZKQDOIXSA-N
XLogP4.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [1-[(2S,3R)-2-ethenyl-2-methyl-6-oxo-3-(phenylmethoxymethyl)cyclohexyl]-2-(2-methyl-1,3-dioxolan-2-yl)ethyl] acetate?
The IUPAC name of [1-[(2S,3R)-2-ethenyl-2-methyl-6-oxo-3-(phenylmethoxymethyl)cyclohexyl]-2-(2-methyl-1,3-dioxolan-2-yl)ethyl] acetate (CID 10646301) is [1-[(2S,3R)-2-ethenyl-2-methyl-6-oxo-3-(phenylmethoxymethyl)cyclohexyl]-2-(2-methyl-1,3-dioxolan-2-yl)ethyl] acetate.
What is the SMILES notation for [1-[(2S,3R)-2-ethenyl-2-methyl-6-oxo-3-(phenylmethoxymethyl)cyclohexyl]-2-(2-methyl-1,3-dioxolan-2-yl)ethyl] acetate?
The canonical SMILES for [1-[(2S,3R)-2-ethenyl-2-methyl-6-oxo-3-(phenylmethoxymethyl)cyclohexyl]-2-(2-methyl-1,3-dioxolan-2-yl)ethyl] acetate is C=C[C@]1(C)C(C(CC2(C)OCCO2)OC(C)=O)C(=O)CC[C@H]1COCc1ccccc1.
What is the InChIKey of [1-[(2S,3R)-2-ethenyl-2-methyl-6-oxo-3-(phenylmethoxymethyl)cyclohexyl]-2-(2-methyl-1,3-dioxolan-2-yl)ethyl] acetate?
The InChIKey is OVKKLSRQVKBUAC-DZKQDOIXSA-N. The full InChI is InChI=1S/C25H34O6/c1-5-24(3)20(17-28-16-19-9-7-6-8-10-19)11-12-21(27)23(24)22(31-18(2)26)15-25(4)29-13-14-30-25/h5-10,20,22-23H,1,11-17H2,2-4H3/t20-,22?,23?,24-/m0/s1.
What are the key properties of [1-[(2S,3R)-2-ethenyl-2-methyl-6-oxo-3-(phenylmethoxymethyl)cyclohexyl]-2-(2-methyl-1,3-dioxolan-2-yl)ethyl] acetate?
[1-[(2S,3R)-2-ethenyl-2-methyl-6-oxo-3-(phenylmethoxymethyl)cyclohexyl]-2-(2-methyl-1,3-dioxolan-2-yl)ethyl] acetate has a molecular weight of 430.54 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,3R)-2-ethenyl-2-methyl-6-oxo-3-(phenylmethoxymethyl)cyclohexyl]-2-(2-methyl-1,3-dioxolan-2-yl)ethyl] acetate is sourced from PubChem (CID 10646301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).