(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid

C23H24O6 — CID 143048104

IUPAC(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CC(C(=O)OCc2ccccc2)C[C@H](C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H24O6/c24-21(25)18-11-19(22(26)28-14-16-7-3-1-4-8-16)13-20(12-18)23(27)29-15-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2,(H,24,25)/t18?,19-,20?/m1/s1
InChIKeyMJYDUAJABXJSRV-IOJLRTSASA-N
MW396.44 g/mol
LogP3.59
Rot. Bonds7

About (3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid

(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 143048104) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is (3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID143048104
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CC(C(=O)OCc2ccccc2)C[C@H](C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H24O6/c24-21(25)18-11-19(22(26)28-14-16-7-3-1-4-8-16)13-20(12-18)23(27)29-15-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2,(H,24,25)/t18?,19-,20?/m1/s1
InChIKeyMJYDUAJABXJSRV-IOJLRTSASA-N
XLogP3.59
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate
CID 90205162
2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid
CID 170907534
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate
CID 11356711
benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate
CID 142754722
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465
benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate
CID 23533654
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
benzyl 3-methylidenecyclobutane-1-carboxylate;ethane
CID 142367650
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825

Frequently Asked Questions

What is the IUPAC name of (3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of (3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid (CID 143048104) is (3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for (3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for (3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid is O=C(O)C1CC(C(=O)OCc2ccccc2)C[C@H](C(=O)OCc2ccccc2)C1.
What is the InChIKey of (3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is MJYDUAJABXJSRV-IOJLRTSASA-N. The full InChI is InChI=1S/C23H24O6/c24-21(25)18-11-19(22(26)28-14-16-7-3-1-4-8-16)13-20(12-18)23(27)29-15-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2,(H,24,25)/t18?,19-,20?/m1/s1.
What are the key properties of (3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid?
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 143048104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).