methyl 4-[[(2R,3S,4S,5R)-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoate

C38H42O10 — CID 3011282

IUPACmethyl 4-[[(2R,3S,4S,5R)-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COC[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(C(=O)OC)cc2)OCc2ccccc2)cc1
InChIInChI=1S/C38H42O10/c1-43-37(41)31-17-13-29(14-18-31)21-45-25-33(47-23-27-9-5-3-6-10-27)35(39)36(40)34(48-24-28-11-7-4-8-12-28)26-46-22-30-15-19-32(20-16-30)38(42)44-2/h3-20,33-36,39-40H,21-26H2,1-2H3/t33-,34-,35-,36-/m1/s1
InChIKeyKCVGKHMVTMBGSD-MGXDLYCJSA-N
MW658.74 g/mol
LogP4.89
Rot. Bonds19

About methyl 4-[[(2R,3S,4S,5R)-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoate

methyl 4-[[(2R,3S,4S,5R)-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoate (PubChem CID 3011282) has the molecular formula C38H42O10 and a molecular weight of 658.74 g/mol. Its IUPAC name is methyl 4-[[(2R,3S,4S,5R)-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R,3S,4S,5R)-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoate
PubChem CID3011282
Molecular FormulaC38H42O10
Molecular Weight658.74 g/mol
Exact Mass658.28
IUPAC Namemethyl 4-[[(2R,3S,4S,5R)-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COC[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(C(=O)OC)cc2)OCc2ccccc2)cc1
InChIInChI=1S/C38H42O10/c1-43-37(41)31-17-13-29(14-18-31)21-45-25-33(47-23-27-9-5-3-6-10-27)35(39)36(40)34(48-24-28-11-7-4-8-12-28)26-46-22-30-15-19-32(20-16-30)38(42)44-2/h3-20,33-36,39-40H,21-26H2,1-2H3/t33-,34-,35-,36-/m1/s1
InChIKeyKCVGKHMVTMBGSD-MGXDLYCJSA-N
XLogP4.89
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.74
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,3S,4S,5R)-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[(2R,3S,4S,5R)-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoate (CID 3011282) is methyl 4-[[(2R,3S,4S,5R)-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2R,3S,4S,5R)-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2R,3S,4S,5R)-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoate is COC(=O)c1ccc(COC[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(C(=O)OC)cc2)OCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[(2R,3S,4S,5R)-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoate?
The InChIKey is KCVGKHMVTMBGSD-MGXDLYCJSA-N. The full InChI is InChI=1S/C38H42O10/c1-43-37(41)31-17-13-29(14-18-31)21-45-25-33(47-23-27-9-5-3-6-10-27)35(39)36(40)34(48-24-28-11-7-4-8-12-28)26-46-22-30-15-19-32(20-16-30)38(42)44-2/h3-20,33-36,39-40H,21-26H2,1-2H3/t33-,34-,35-,36-/m1/s1.
What are the key properties of methyl 4-[[(2R,3S,4S,5R)-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoate?
methyl 4-[[(2R,3S,4S,5R)-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoate has a molecular weight of 658.74 g/mol, XLogP of 4.89, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R,3S,4S,5R)-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoate is sourced from PubChem (CID 3011282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).