[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxohept-2-enoate

C31H50O4Si — CID 10649501

IUPAC[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxohept-2-enoate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)C(OC(=O)/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O)C1
InChIInChI=1S/C31H50O4Si/c1-22-16-18-26(31(7,8)25-14-12-11-13-15-25)27(20-22)34-28(33)19-17-23(2)29(24(3)21-32)35-36(9,10)30(4,5)6/h11-15,17,19,21-24,26-27,29H,16,18,20H2,1-10H3/b19-17+/t22-,23+,24-,26-,27?,29+/m1/s1
InChIKeyWHFCSKYUISAYRO-FNCOUITBSA-N
MW514.82 g/mol
LogP7.73
Rot. Bonds10

About [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxohept-2-enoate

[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxohept-2-enoate (PubChem CID 10649501) has the molecular formula C31H50O4Si and a molecular weight of 514.82 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxohept-2-enoate.

Molecular Properties

Compound Name[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxohept-2-enoate
PubChem CID10649501
Molecular FormulaC31H50O4Si
Molecular Weight514.82 g/mol
Exact Mass514.35
IUPAC Name[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxohept-2-enoate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)C(OC(=O)/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O)C1
InChIInChI=1S/C31H50O4Si/c1-22-16-18-26(31(7,8)25-14-12-11-13-15-25)27(20-22)34-28(33)19-17-23(2)29(24(3)21-32)35-36(9,10)30(4,5)6/h11-15,17,19,21-24,26-27,29H,16,18,20H2,1-10H3/b19-17+/t22-,23+,24-,26-,27?,29+/m1/s1
InChIKeyWHFCSKYUISAYRO-FNCOUITBSA-N
XLogP7.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.82
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxohept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxohept-2-enoate?
The IUPAC name of [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxohept-2-enoate (CID 10649501) is [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxohept-2-enoate.
What is the SMILES notation for [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxohept-2-enoate?
The canonical SMILES for [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxohept-2-enoate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)C(OC(=O)/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O)C1.
What is the InChIKey of [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxohept-2-enoate?
The InChIKey is WHFCSKYUISAYRO-FNCOUITBSA-N. The full InChI is InChI=1S/C31H50O4Si/c1-22-16-18-26(31(7,8)25-14-12-11-13-15-25)27(20-22)34-28(33)19-17-23(2)29(24(3)21-32)35-36(9,10)30(4,5)6/h11-15,17,19,21-24,26-27,29H,16,18,20H2,1-10H3/b19-17+/t22-,23+,24-,26-,27?,29+/m1/s1.
What are the key properties of [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxohept-2-enoate?
[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxohept-2-enoate has a molecular weight of 514.82 g/mol, XLogP of 7.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxohept-2-enoate is sourced from PubChem (CID 10649501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).