2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid

C35H35ClO6 — CID 58242648

IUPAC2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(C(=O)O)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H35ClO6/c1-2-30-32(39-21-24-12-6-3-7-13-24)34(41-23-26-16-10-5-11-17-26)33(40-22-25-14-8-4-9-15-25)31(42-30)27-18-19-29(36)28(20-27)35(37)38/h3-20,30-34H,2,21-23H2,1H3,(H,37,38)/t30-,31+,32-,33?,34+/m1/s1
InChIKeyVEXHEMMVWCVIMR-DNIDGDLHSA-N
MW587.11 g/mol
LogP7.64
Rot. Bonds12

About 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid

2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid (PubChem CID 58242648) has the molecular formula C35H35ClO6 and a molecular weight of 587.11 g/mol. Its IUPAC name is 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid
PubChem CID58242648
Molecular FormulaC35H35ClO6
Molecular Weight587.11 g/mol
Exact Mass586.21
IUPAC Name2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(C(=O)O)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H35ClO6/c1-2-30-32(39-21-24-12-6-3-7-13-24)34(41-23-26-16-10-5-11-17-26)33(40-22-25-14-8-4-9-15-25)31(42-30)27-18-19-29(36)28(20-27)35(37)38/h3-20,30-34H,2,21-23H2,1H3,(H,37,38)/t30-,31+,32-,33?,34+/m1/s1
InChIKeyVEXHEMMVWCVIMR-DNIDGDLHSA-N
XLogP7.64
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.11
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde
CID 58242570
[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate
CID 90086875
1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride
CID 67995269
(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 58242550
N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide
CID 58403639
methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate
CID 67288462
methyl 2-[[2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate
CID 77260222
6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid
CID 77260102
5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 20743032
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
CID 58403635
3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine
CID 77260070
[(2R,3R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate
CID 142746897

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid (CID 58242648) is 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid is CC[C@H]1O[C@@H](c2ccc(Cl)c(C(=O)O)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid?
The InChIKey is VEXHEMMVWCVIMR-DNIDGDLHSA-N. The full InChI is InChI=1S/C35H35ClO6/c1-2-30-32(39-21-24-12-6-3-7-13-24)34(41-23-26-16-10-5-11-17-26)33(40-22-25-14-8-4-9-15-25)31(42-30)27-18-19-29(36)28(20-27)35(37)38/h3-20,30-34H,2,21-23H2,1H3,(H,37,38)/t30-,31+,32-,33?,34+/m1/s1.
What are the key properties of 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid?
2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid has a molecular weight of 587.11 g/mol, XLogP of 7.64, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid is sourced from PubChem (CID 58242648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).