trans-(2S,4S)-2,4-bis(2-methoxyphenyl)-3-[(1R,2S)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid

C32H34O6 — CID 130428372

IUPACtrans-(2S,4S)-2,4-bis(2-methoxyphenyl)-3-[(1R,2S)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid
SMILESCOc1ccccc1[C@H]1C(C(=O)O)[C@H](c2ccccc2OC)C1C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C32H34O6/c1-36-24-17-9-7-15-22(24)27-29(31(33)34)28(23-16-8-10-18-25(23)37-2)30(27)32(35)38-26-19-11-6-14-21(26)20-12-4-3-5-13-20/h3-5,7-10,12-13,15-18,21,26-30H,6,11,14,19H2,1-2H3,(H,33,34)/t21-,26+,27-,28-,29?,30?/m0/s1
InChIKeyGSLCXIUNCLLRPG-JKXDFEJMSA-N
MW514.62 g/mol
LogP6.17
Rot. Bonds8

About trans-(2S,4S)-2,4-bis(2-methoxyphenyl)-3-[(1R,2S)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid

trans-(2S,4S)-2,4-bis(2-methoxyphenyl)-3-[(1R,2S)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid (PubChem CID 130428372) has the molecular formula C32H34O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is trans-(2S,4S)-2,4-bis(2-methoxyphenyl)-3-[(1R,2S)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(2S,4S)-2,4-bis(2-methoxyphenyl)-3-[(1R,2S)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid
PubChem CID130428372
Molecular FormulaC32H34O6
Molecular Weight514.62 g/mol
Exact Mass514.24
IUPAC Nametrans-(2S,4S)-2,4-bis(2-methoxyphenyl)-3-[(1R,2S)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid
SMILESCOc1ccccc1[C@H]1C(C(=O)O)[C@H](c2ccccc2OC)C1C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C32H34O6/c1-36-24-17-9-7-15-22(24)27-29(31(33)34)28(23-16-8-10-18-25(23)37-2)30(27)32(35)38-26-19-11-6-14-21(26)20-12-4-3-5-13-20/h3-5,7-10,12-13,15-18,21,26-30H,6,11,14,19H2,1-2H3,(H,33,34)/t21-,26+,27-,28-,29?,30?/m0/s1
InChIKeyGSLCXIUNCLLRPG-JKXDFEJMSA-N
XLogP6.17
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-2,4-bis(2-methoxyphenyl)-3-[(1R,2S)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(2S,4S)-2,4-bis(2-methoxyphenyl)-3-[(1R,2S)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid (CID 130428372) is trans-(2S,4S)-2,4-bis(2-methoxyphenyl)-3-[(1R,2S)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(2S,4S)-2,4-bis(2-methoxyphenyl)-3-[(1R,2S)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(2S,4S)-2,4-bis(2-methoxyphenyl)-3-[(1R,2S)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid is COc1ccccc1[C@H]1C(C(=O)O)[C@H](c2ccccc2OC)C1C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1.
What is the InChIKey of trans-(2S,4S)-2,4-bis(2-methoxyphenyl)-3-[(1R,2S)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid?
The InChIKey is GSLCXIUNCLLRPG-JKXDFEJMSA-N. The full InChI is InChI=1S/C32H34O6/c1-36-24-17-9-7-15-22(24)27-29(31(33)34)28(23-16-8-10-18-25(23)37-2)30(27)32(35)38-26-19-11-6-14-21(26)20-12-4-3-5-13-20/h3-5,7-10,12-13,15-18,21,26-30H,6,11,14,19H2,1-2H3,(H,33,34)/t21-,26+,27-,28-,29?,30?/m0/s1.
What are the key properties of trans-(2S,4S)-2,4-bis(2-methoxyphenyl)-3-[(1R,2S)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid?
trans-(2S,4S)-2,4-bis(2-methoxyphenyl)-3-[(1R,2S)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid has a molecular weight of 514.62 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4S)-2,4-bis(2-methoxyphenyl)-3-[(1R,2S)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 130428372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).