bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate

C47H56O8 — CID 101349877

IUPACbis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate
SMILESCCCCCC[C@H](C)OC(=O)c1ccc(-c2ccc(OC(=O)CCCC(=O)Oc3ccc(-c4ccc(C(=O)O[C@@H](C)CCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H56O8/c1-5-7-9-11-14-34(3)52-46(50)40-22-18-36(19-23-40)38-26-30-42(31-27-38)54-44(48)16-13-17-45(49)55-43-32-28-39(29-33-43)37-20-24-41(25-21-37)47(51)53-35(4)15-12-10-8-6-2/h18-35H,5-17H2,1-4H3/t34-,35-/m0/s1
InChIKeyOROSPNMRWUCJQC-PXLJZGITSA-N
MW748.96 g/mol
LogP11.73
Rot. Bonds22

About bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate

bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate (PubChem CID 101349877) has the molecular formula C47H56O8 and a molecular weight of 748.96 g/mol. Its IUPAC name is bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate.

Molecular Properties

Compound Namebis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate
PubChem CID101349877
Molecular FormulaC47H56O8
Molecular Weight748.96 g/mol
Exact Mass748.40
IUPAC Namebis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate
SMILESCCCCCC[C@H](C)OC(=O)c1ccc(-c2ccc(OC(=O)CCCC(=O)Oc3ccc(-c4ccc(C(=O)O[C@@H](C)CCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H56O8/c1-5-7-9-11-14-34(3)52-46(50)40-22-18-36(19-23-40)38-26-30-42(31-27-38)54-44(48)16-13-17-45(49)55-43-32-28-39(29-33-43)37-20-24-41(25-21-37)47(51)53-35(4)15-12-10-8-6-2/h18-35H,5-17H2,1-4H3/t34-,35-/m0/s1
InChIKeyOROSPNMRWUCJQC-PXLJZGITSA-N
XLogP11.73
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.96
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate
CID 139709844
pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate
CID 54554284
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
CID 54071970
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate
CID 139709823
[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 bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate?
The IUPAC name of bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate (CID 101349877) is bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate.
What is the SMILES notation for bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate?
The canonical SMILES for bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate is CCCCCC[C@H](C)OC(=O)c1ccc(-c2ccc(OC(=O)CCCC(=O)Oc3ccc(-c4ccc(C(=O)O[C@@H](C)CCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate?
The InChIKey is OROSPNMRWUCJQC-PXLJZGITSA-N. The full InChI is InChI=1S/C47H56O8/c1-5-7-9-11-14-34(3)52-46(50)40-22-18-36(19-23-40)38-26-30-42(31-27-38)54-44(48)16-13-17-45(49)55-43-32-28-39(29-33-43)37-20-24-41(25-21-37)47(51)53-35(4)15-12-10-8-6-2/h18-35H,5-17H2,1-4H3/t34-,35-/m0/s1.
What are the key properties of bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate?
bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate has a molecular weight of 748.96 g/mol, XLogP of 11.73, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate is sourced from PubChem (CID 101349877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).