4-[[(2R,3S,4S,5R)-5-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoic acid

C36H38O10 — CID 3011268

IUPAC4-[[(2R,3S,4S,5R)-5-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(CO[C@H](COCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccccc2)OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C36H38O10/c37-33(31(23-43-19-25-7-3-1-4-8-25)45-21-27-11-15-29(16-12-27)35(39)40)34(38)32(24-44-20-26-9-5-2-6-10-26)46-22-28-13-17-30(18-14-28)36(41)42/h1-18,31-34,37-38H,19-24H2,(H,39,40)(H,41,42)/t31-,32-,33-,34-/m1/s1
InChIKeyILKMSPMPYBCBOV-YFRBGRBWSA-N
MW630.69 g/mol
LogP4.71
Rot. Bonds19

About 4-[[(2R,3S,4S,5R)-5-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoic acid

4-[[(2R,3S,4S,5R)-5-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoic acid (PubChem CID 3011268) has the molecular formula C36H38O10 and a molecular weight of 630.69 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5R)-5-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,3S,4S,5R)-5-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoic acid
PubChem CID3011268
Molecular FormulaC36H38O10
Molecular Weight630.69 g/mol
Exact Mass630.25
IUPAC Name4-[[(2R,3S,4S,5R)-5-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(CO[C@H](COCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccccc2)OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C36H38O10/c37-33(31(23-43-19-25-7-3-1-4-8-25)45-21-27-11-15-29(16-12-27)35(39)40)34(38)32(24-44-20-26-9-5-2-6-10-26)46-22-28-13-17-30(18-14-28)36(41)42/h1-18,31-34,37-38H,19-24H2,(H,39,40)(H,41,42)/t31-,32-,33-,34-/m1/s1
InChIKeyILKMSPMPYBCBOV-YFRBGRBWSA-N
XLogP4.71
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.69
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S,5R)-5-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[(2R,3S,4S,5R)-5-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoic acid (CID 3011268) is 4-[[(2R,3S,4S,5R)-5-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[(2R,3S,4S,5R)-5-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[(2R,3S,4S,5R)-5-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoic acid is O=C(O)c1ccc(CO[C@H](COCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccccc2)OCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(2R,3S,4S,5R)-5-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoic acid?
The InChIKey is ILKMSPMPYBCBOV-YFRBGRBWSA-N. The full InChI is InChI=1S/C36H38O10/c37-33(31(23-43-19-25-7-3-1-4-8-25)45-21-27-11-15-29(16-12-27)35(39)40)34(38)32(24-44-20-26-9-5-2-6-10-26)46-22-28-13-17-30(18-14-28)36(41)42/h1-18,31-34,37-38H,19-24H2,(H,39,40)(H,41,42)/t31-,32-,33-,34-/m1/s1.
What are the key properties of 4-[[(2R,3S,4S,5R)-5-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoic acid?
4-[[(2R,3S,4S,5R)-5-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoic acid has a molecular weight of 630.69 g/mol, XLogP of 4.71, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4S,5R)-5-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 3011268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).