4-[4-[[(4S,5S)-5-[[4-(4-carboxyphenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]benzoic acid

C33H30O8 — CID 54078381

IUPAC4-[4-[[(4S,5S)-5-[[4-(4-carboxyphenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]benzoic acid
SMILESCC1(C)O[C@@H](COc2ccc(-c3ccc(C(=O)O)cc3)cc2)[C@H](COc2ccc(-c3ccc(C(=O)O)cc3)cc2)O1
InChIInChI=1S/C33H30O8/c1-33(2)40-29(19-38-27-15-11-23(12-16-27)21-3-7-25(8-4-21)31(34)35)30(41-33)20-39-28-17-13-24(14-18-28)22-5-9-26(10-6-22)32(36)37/h3-18,29-30H,19-20H2,1-2H3,(H,34,35)(H,36,37)/t29-,30-/m0/s1
InChIKeyMLIMVBNRJSVKSM-KYJUHHDHSA-N
MW554.60 g/mol
LogP6.39
Rot. Bonds10

About 4-[4-[[(4S,5S)-5-[[4-(4-carboxyphenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]benzoic acid

4-[4-[[(4S,5S)-5-[[4-(4-carboxyphenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]benzoic acid (PubChem CID 54078381) has the molecular formula C33H30O8 and a molecular weight of 554.60 g/mol. Its IUPAC name is 4-[4-[[(4S,5S)-5-[[4-(4-carboxyphenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[(4S,5S)-5-[[4-(4-carboxyphenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]benzoic acid
PubChem CID54078381
Molecular FormulaC33H30O8
Molecular Weight554.60 g/mol
Exact Mass554.19
IUPAC Name4-[4-[[(4S,5S)-5-[[4-(4-carboxyphenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]benzoic acid
SMILESCC1(C)O[C@@H](COc2ccc(-c3ccc(C(=O)O)cc3)cc2)[C@H](COc2ccc(-c3ccc(C(=O)O)cc3)cc2)O1
InChIInChI=1S/C33H30O8/c1-33(2)40-29(19-38-27-15-11-23(12-16-27)21-3-7-25(8-4-21)31(34)35)30(41-33)20-39-28-17-13-24(14-18-28)22-5-9-26(10-6-22)32(36)37/h3-18,29-30H,19-20H2,1-2H3,(H,34,35)(H,36,37)/t29-,30-/m0/s1
InChIKeyMLIMVBNRJSVKSM-KYJUHHDHSA-N
XLogP6.39
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(4S,5S)-5-[[4-(4-carboxyphenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[(4S,5S)-5-[[4-(4-carboxyphenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]benzoic acid (CID 54078381) is 4-[4-[[(4S,5S)-5-[[4-(4-carboxyphenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[(4S,5S)-5-[[4-(4-carboxyphenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[(4S,5S)-5-[[4-(4-carboxyphenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]benzoic acid is CC1(C)O[C@@H](COc2ccc(-c3ccc(C(=O)O)cc3)cc2)[C@H](COc2ccc(-c3ccc(C(=O)O)cc3)cc2)O1.
What is the InChIKey of 4-[4-[[(4S,5S)-5-[[4-(4-carboxyphenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]benzoic acid?
The InChIKey is MLIMVBNRJSVKSM-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H30O8/c1-33(2)40-29(19-38-27-15-11-23(12-16-27)21-3-7-25(8-4-21)31(34)35)30(41-33)20-39-28-17-13-24(14-18-28)22-5-9-26(10-6-22)32(36)37/h3-18,29-30H,19-20H2,1-2H3,(H,34,35)(H,36,37)/t29-,30-/m0/s1.
What are the key properties of 4-[4-[[(4S,5S)-5-[[4-(4-carboxyphenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]benzoic acid?
4-[4-[[(4S,5S)-5-[[4-(4-carboxyphenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]benzoic acid has a molecular weight of 554.60 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(4S,5S)-5-[[4-(4-carboxyphenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 54078381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).