3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid

C28H29ClO8 — CID 58436550

IUPAC3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](COc4cccc(C(=O)O)c4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C28H29ClO8/c1-2-35-20-9-6-16(7-10-20)12-19-13-17(8-11-22(19)29)27-26(32)25(31)24(30)23(37-27)15-36-21-5-3-4-18(14-21)28(33)34/h3-11,13-14,23-27,30-32H,2,12,15H2,1H3,(H,33,34)/t23-,24-,25+,26-,27+/m1/s1
InChIKeyPNXSJNOXMJVXCB-SEFGFODJSA-N
MW528.99 g/mol
LogP3.63
Rot. Bonds9

About 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid

3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid (PubChem CID 58436550) has the molecular formula C28H29ClO8 and a molecular weight of 528.99 g/mol. Its IUPAC name is 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid
PubChem CID58436550
Molecular FormulaC28H29ClO8
Molecular Weight528.99 g/mol
Exact Mass528.16
IUPAC Name3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](COc4cccc(C(=O)O)c4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C28H29ClO8/c1-2-35-20-9-6-16(7-10-20)12-19-13-17(8-11-22(19)29)27-26(32)25(31)24(30)23(37-27)15-36-21-5-3-4-18(14-21)28(33)34/h3-11,13-14,23-27,30-32H,2,12,15H2,1H3,(H,33,34)/t23-,24-,25+,26-,27+/m1/s1
InChIKeyPNXSJNOXMJVXCB-SEFGFODJSA-N
XLogP3.63
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.99
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide
CID 58436570
2-[4-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]acetic acid
CID 45110100
1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea
CID 58492300
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]-N-methylbenzamide
CID 58492313
methyl 3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]benzoate
CID 76802846
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid (CID 58436550) is 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid is CCOc1ccc(Cc2cc([C@@H]3O[C@H](COc4cccc(C(=O)O)c4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid?
The InChIKey is PNXSJNOXMJVXCB-SEFGFODJSA-N. The full InChI is InChI=1S/C28H29ClO8/c1-2-35-20-9-6-16(7-10-20)12-19-13-17(8-11-22(19)29)27-26(32)25(31)24(30)23(37-27)15-36-21-5-3-4-18(14-21)28(33)34/h3-11,13-14,23-27,30-32H,2,12,15H2,1H3,(H,33,34)/t23-,24-,25+,26-,27+/m1/s1.
What are the key properties of 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid?
3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid has a molecular weight of 528.99 g/mol, XLogP of 3.63, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 58436550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).