cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R)-2-oxo-5-(5-phenylmethoxypent-1-en-2-yl)cyclopentane-1-carboxylate

C34H44O4 — CID 11975031

IUPACcis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R)-2-oxo-5-(5-phenylmethoxypent-1-en-2-yl)cyclopentane-1-carboxylate
SMILESC=C(CCCOCc1ccccc1)[C@@H]1CCC(=O)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C34H44O4/c1-24-17-19-29(34(3,4)27-15-9-6-10-16-27)31(22-24)38-33(36)32-28(18-20-30(32)35)25(2)12-11-21-37-23-26-13-7-5-8-14-26/h5-10,13-16,24,28-29,31-32H,2,11-12,17-23H2,1,3-4H3/t24-,28+,29-,31-,32+/m1/s1
InChIKeyMMTQYVUBIIBPQO-MLBANLTDSA-N
MW516.72 g/mol
LogP7.46
Rot. Bonds11

About cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R)-2-oxo-5-(5-phenylmethoxypent-1-en-2-yl)cyclopentane-1-carboxylate

cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R)-2-oxo-5-(5-phenylmethoxypent-1-en-2-yl)cyclopentane-1-carboxylate (PubChem CID 11975031) has the molecular formula C34H44O4 and a molecular weight of 516.72 g/mol. Its IUPAC name is cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R)-2-oxo-5-(5-phenylmethoxypent-1-en-2-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R)-2-oxo-5-(5-phenylmethoxypent-1-en-2-yl)cyclopentane-1-carboxylate
PubChem CID11975031
Molecular FormulaC34H44O4
Molecular Weight516.72 g/mol
Exact Mass516.32
IUPAC Namecis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R)-2-oxo-5-(5-phenylmethoxypent-1-en-2-yl)cyclopentane-1-carboxylate
SMILESC=C(CCCOCc1ccccc1)[C@@H]1CCC(=O)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C34H44O4/c1-24-17-19-29(34(3,4)27-15-9-6-10-16-27)31(22-24)38-33(36)32-28(18-20-30(32)35)25(2)12-11-21-37-23-26-13-7-5-8-14-26/h5-10,13-16,24,28-29,31-32H,2,11-12,17-23H2,1,3-4H3/t24-,28+,29-,31-,32+/m1/s1
InChIKeyMMTQYVUBIIBPQO-MLBANLTDSA-N
XLogP7.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R)-2-oxo-5-(5-phenylmethoxypent-1-en-2-yl)cyclopentane-1-carboxylate?
The IUPAC name of cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R)-2-oxo-5-(5-phenylmethoxypent-1-en-2-yl)cyclopentane-1-carboxylate (CID 11975031) is cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R)-2-oxo-5-(5-phenylmethoxypent-1-en-2-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R)-2-oxo-5-(5-phenylmethoxypent-1-en-2-yl)cyclopentane-1-carboxylate?
The canonical SMILES for cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R)-2-oxo-5-(5-phenylmethoxypent-1-en-2-yl)cyclopentane-1-carboxylate is C=C(CCCOCc1ccccc1)[C@@H]1CCC(=O)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1.
What is the InChIKey of cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R)-2-oxo-5-(5-phenylmethoxypent-1-en-2-yl)cyclopentane-1-carboxylate?
The InChIKey is MMTQYVUBIIBPQO-MLBANLTDSA-N. The full InChI is InChI=1S/C34H44O4/c1-24-17-19-29(34(3,4)27-15-9-6-10-16-27)31(22-24)38-33(36)32-28(18-20-30(32)35)25(2)12-11-21-37-23-26-13-7-5-8-14-26/h5-10,13-16,24,28-29,31-32H,2,11-12,17-23H2,1,3-4H3/t24-,28+,29-,31-,32+/m1/s1.
What are the key properties of cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R)-2-oxo-5-(5-phenylmethoxypent-1-en-2-yl)cyclopentane-1-carboxylate?
cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R)-2-oxo-5-(5-phenylmethoxypent-1-en-2-yl)cyclopentane-1-carboxylate has a molecular weight of 516.72 g/mol, XLogP of 7.46, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R)-2-oxo-5-(5-phenylmethoxypent-1-en-2-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 11975031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).