methyl 4-[[3,4-dihydroxy-5-[(4-methoxycarbonylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoate

C38H42O10 — CID 18358291

IUPACmethyl 4-[[3,4-dihydroxy-5-[(4-methoxycarbonylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(COCc2ccccc2)C(O)C(O)C(COCc2ccccc2)OCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C38H42O10/c1-43-37(41)31-17-13-29(14-18-31)23-47-33(25-45-21-27-9-5-3-6-10-27)35(39)36(40)34(26-46-22-28-11-7-4-8-12-28)48-24-30-15-19-32(20-16-30)38(42)44-2/h3-20,33-36,39-40H,21-26H2,1-2H3
InChIKeyCUWPFUGPFRXLPE-UHFFFAOYSA-N
MW658.74 g/mol
LogP4.89
Rot. Bonds19

About methyl 4-[[3,4-dihydroxy-5-[(4-methoxycarbonylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoate

methyl 4-[[3,4-dihydroxy-5-[(4-methoxycarbonylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoate (PubChem CID 18358291) has the molecular formula C38H42O10 and a molecular weight of 658.74 g/mol. Its IUPAC name is methyl 4-[[3,4-dihydroxy-5-[(4-methoxycarbonylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3,4-dihydroxy-5-[(4-methoxycarbonylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoate
PubChem CID18358291
Molecular FormulaC38H42O10
Molecular Weight658.74 g/mol
Exact Mass658.28
IUPAC Namemethyl 4-[[3,4-dihydroxy-5-[(4-methoxycarbonylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(COCc2ccccc2)C(O)C(O)C(COCc2ccccc2)OCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C38H42O10/c1-43-37(41)31-17-13-29(14-18-31)23-47-33(25-45-21-27-9-5-3-6-10-27)35(39)36(40)34(26-46-22-28-11-7-4-8-12-28)48-24-30-15-19-32(20-16-30)38(42)44-2/h3-20,33-36,39-40H,21-26H2,1-2H3
InChIKeyCUWPFUGPFRXLPE-UHFFFAOYSA-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-[[3,4-dihydroxy-5-[(4-methoxycarbonylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[3,4-dihydroxy-5-[(4-methoxycarbonylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoate (CID 18358291) is methyl 4-[[3,4-dihydroxy-5-[(4-methoxycarbonylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[3,4-dihydroxy-5-[(4-methoxycarbonylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[3,4-dihydroxy-5-[(4-methoxycarbonylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoate is COC(=O)c1ccc(COC(COCc2ccccc2)C(O)C(O)C(COCc2ccccc2)OCc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[3,4-dihydroxy-5-[(4-methoxycarbonylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoate?
The InChIKey is CUWPFUGPFRXLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O10/c1-43-37(41)31-17-13-29(14-18-31)23-47-33(25-45-21-27-9-5-3-6-10-27)35(39)36(40)34(26-46-22-28-11-7-4-8-12-28)48-24-30-15-19-32(20-16-30)38(42)44-2/h3-20,33-36,39-40H,21-26H2,1-2H3.
What are the key properties of methyl 4-[[3,4-dihydroxy-5-[(4-methoxycarbonylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoate?
methyl 4-[[3,4-dihydroxy-5-[(4-methoxycarbonylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]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-[[3,4-dihydroxy-5-[(4-methoxycarbonylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoate is sourced from PubChem (CID 18358291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).