[7,7,12,16-tetramethyl-15-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

C35H48O3 — CID 5373661

IUPAC[7,7,12,16-tetramethyl-15-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILESCC(=O)OC1CCC23CC24CCC2(C)C(C(C)/C=C/C(=O)c5ccccc5)CCC2(C)C4CCC3C1(C)C
InChIInChI=1S/C35H48O3/c1-23(12-13-27(37)25-10-8-7-9-11-25)26-16-18-33(6)29-15-14-28-31(3,4)30(38-24(2)36)17-19-34(28)22-35(29,34)21-20-32(26,33)5/h7-13,23,26,28-30H,14-22H2,1-6H3/b13-12+
InChIKeyGRLIQRYEGDHYJO-OUKQBFOZSA-N
MW516.77 g/mol
LogP8.43
Rot. Bonds5

About [7,7,12,16-tetramethyl-15-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

[7,7,12,16-tetramethyl-15-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (PubChem CID 5373661) has the molecular formula C35H48O3 and a molecular weight of 516.77 g/mol. Its IUPAC name is [7,7,12,16-tetramethyl-15-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

Molecular Properties

Compound Name[7,7,12,16-tetramethyl-15-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID5373661
Molecular FormulaC35H48O3
Molecular Weight516.77 g/mol
Exact Mass516.36
IUPAC Name[7,7,12,16-tetramethyl-15-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILESCC(=O)OC1CCC23CC24CCC2(C)C(C(C)/C=C/C(=O)c5ccccc5)CCC2(C)C4CCC3C1(C)C
InChIInChI=1S/C35H48O3/c1-23(12-13-27(37)25-10-8-7-9-11-25)26-16-18-33(6)29-15-14-28-31(3,4)30(38-24(2)36)17-19-34(28)22-35(29,34)21-20-32(26,33)5/h7-13,23,26,28-30H,14-22H2,1-6H3/b13-12+
InChIKeyGRLIQRYEGDHYJO-OUKQBFOZSA-N
XLogP8.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [7,7,12,16-tetramethyl-15-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7,7,12,16-tetramethyl-15-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The IUPAC name of [7,7,12,16-tetramethyl-15-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (CID 5373661) is [7,7,12,16-tetramethyl-15-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.
What is the SMILES notation for [7,7,12,16-tetramethyl-15-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The canonical SMILES for [7,7,12,16-tetramethyl-15-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is CC(=O)OC1CCC23CC24CCC2(C)C(C(C)/C=C/C(=O)c5ccccc5)CCC2(C)C4CCC3C1(C)C.
What is the InChIKey of [7,7,12,16-tetramethyl-15-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The InChIKey is GRLIQRYEGDHYJO-OUKQBFOZSA-N. The full InChI is InChI=1S/C35H48O3/c1-23(12-13-27(37)25-10-8-7-9-11-25)26-16-18-33(6)29-15-14-28-31(3,4)30(38-24(2)36)17-19-34(28)22-35(29,34)21-20-32(26,33)5/h7-13,23,26,28-30H,14-22H2,1-6H3/b13-12+.
What are the key properties of [7,7,12,16-tetramethyl-15-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
[7,7,12,16-tetramethyl-15-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate has a molecular weight of 516.77 g/mol, XLogP of 8.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7,7,12,16-tetramethyl-15-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is sourced from PubChem (CID 5373661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).