[(2R)-octan-2-yl] 4-[4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carbonyl]oxybenzoate

C34H42O7 — CID 70397810

IUPAC[(2R)-octan-2-yl] 4-[4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carbonyl]oxybenzoate
SMILESCCCCCC[C@@H](C)OC(=O)c1ccc(OC(=O)C2(OC(=O)[C@H](C)OCCC)C=CC(c3ccccc3)C=C2)cc1
InChIInChI=1S/C34H42O7/c1-5-7-8-10-13-25(3)39-32(36)29-16-18-30(19-17-29)40-33(37)34(41-31(35)26(4)38-24-6-2)22-20-28(21-23-34)27-14-11-9-12-15-27/h9,11-12,14-23,25-26,28H,5-8,10,13,24H2,1-4H3/t25-,26+,28?,34?/m1/s1
InChIKeyKYGUUPMBQBGSLZ-CYWSBNPCSA-N
MW562.70 g/mol
LogP7.11
Rot. Bonds15

About [(2R)-octan-2-yl] 4-[4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carbonyl]oxybenzoate

[(2R)-octan-2-yl] 4-[4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carbonyl]oxybenzoate (PubChem CID 70397810) has the molecular formula C34H42O7 and a molecular weight of 562.70 g/mol. Its IUPAC name is [(2R)-octan-2-yl] 4-[4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carbonyl]oxybenzoate.

Molecular Properties

Compound Name[(2R)-octan-2-yl] 4-[4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carbonyl]oxybenzoate
PubChem CID70397810
Molecular FormulaC34H42O7
Molecular Weight562.70 g/mol
Exact Mass562.29
IUPAC Name[(2R)-octan-2-yl] 4-[4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carbonyl]oxybenzoate
SMILESCCCCCC[C@@H](C)OC(=O)c1ccc(OC(=O)C2(OC(=O)[C@H](C)OCCC)C=CC(c3ccccc3)C=C2)cc1
InChIInChI=1S/C34H42O7/c1-5-7-8-10-13-25(3)39-32(36)29-16-18-30(19-17-29)40-33(37)34(41-31(35)26(4)38-24-6-2)22-20-28(21-23-34)27-14-11-9-12-15-27/h9,11-12,14-23,25-26,28H,5-8,10,13,24H2,1-4H3/t25-,26+,28?,34?/m1/s1
InChIKeyKYGUUPMBQBGSLZ-CYWSBNPCSA-N
XLogP7.11
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.70
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[3-oxo-3-[(2S)-pentan-2-yl]oxypropyl]phenyl] 4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylate
CID 70398440
4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
CID 14793532
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 67930145
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate
CID 102216565
(4-octan-2-yloxycarbonylphenyl) 6-chloro-1-pentyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 142642329
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616

Frequently Asked Questions

What is the IUPAC name of [(2R)-octan-2-yl] 4-[4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carbonyl]oxybenzoate?
The IUPAC name of [(2R)-octan-2-yl] 4-[4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carbonyl]oxybenzoate (CID 70397810) is [(2R)-octan-2-yl] 4-[4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carbonyl]oxybenzoate.
What is the SMILES notation for [(2R)-octan-2-yl] 4-[4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carbonyl]oxybenzoate?
The canonical SMILES for [(2R)-octan-2-yl] 4-[4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carbonyl]oxybenzoate is CCCCCC[C@@H](C)OC(=O)c1ccc(OC(=O)C2(OC(=O)[C@H](C)OCCC)C=CC(c3ccccc3)C=C2)cc1.
What is the InChIKey of [(2R)-octan-2-yl] 4-[4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carbonyl]oxybenzoate?
The InChIKey is KYGUUPMBQBGSLZ-CYWSBNPCSA-N. The full InChI is InChI=1S/C34H42O7/c1-5-7-8-10-13-25(3)39-32(36)29-16-18-30(19-17-29)40-33(37)34(41-31(35)26(4)38-24-6-2)22-20-28(21-23-34)27-14-11-9-12-15-27/h9,11-12,14-23,25-26,28H,5-8,10,13,24H2,1-4H3/t25-,26+,28?,34?/m1/s1.
What are the key properties of [(2R)-octan-2-yl] 4-[4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carbonyl]oxybenzoate?
[(2R)-octan-2-yl] 4-[4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carbonyl]oxybenzoate has a molecular weight of 562.70 g/mol, XLogP of 7.11, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-octan-2-yl] 4-[4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carbonyl]oxybenzoate is sourced from PubChem (CID 70397810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).