[(3R,4S,5S,6R)-1-acetyl-4-hydroxy-6-[(4-methoxyphenoxy)methyl]-5-[(4-methoxyphenyl)methoxy]piperidin-3-yl] benzoate

C30H33NO8 — CID 101233637

IUPAC[(3R,4S,5S,6R)-1-acetyl-4-hydroxy-6-[(4-methoxyphenoxy)methyl]-5-[(4-methoxyphenyl)methoxy]piperidin-3-yl] benzoate
SMILESCOc1ccc(CO[C@@H]2[C@@H](O)[C@H](OC(=O)c3ccccc3)CN(C(C)=O)[C@@H]2COc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H33NO8/c1-20(32)31-17-27(39-30(34)22-7-5-4-6-8-22)28(33)29(38-18-21-9-11-23(35-2)12-10-21)26(31)19-37-25-15-13-24(36-3)14-16-25/h4-16,26-29,33H,17-19H2,1-3H3/t26-,27-,28+,29+/m1/s1
InChIKeyGISBRCMZADEUKP-GKQHHHCTSA-N
MW535.59 g/mol
LogP3.49
Rot. Bonds10

About [(3R,4S,5S,6R)-1-acetyl-4-hydroxy-6-[(4-methoxyphenoxy)methyl]-5-[(4-methoxyphenyl)methoxy]piperidin-3-yl] benzoate

[(3R,4S,5S,6R)-1-acetyl-4-hydroxy-6-[(4-methoxyphenoxy)methyl]-5-[(4-methoxyphenyl)methoxy]piperidin-3-yl] benzoate (PubChem CID 101233637) has the molecular formula C30H33NO8 and a molecular weight of 535.59 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-1-acetyl-4-hydroxy-6-[(4-methoxyphenoxy)methyl]-5-[(4-methoxyphenyl)methoxy]piperidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-1-acetyl-4-hydroxy-6-[(4-methoxyphenoxy)methyl]-5-[(4-methoxyphenyl)methoxy]piperidin-3-yl] benzoate
PubChem CID101233637
Molecular FormulaC30H33NO8
Molecular Weight535.59 g/mol
Exact Mass535.22
IUPAC Name[(3R,4S,5S,6R)-1-acetyl-4-hydroxy-6-[(4-methoxyphenoxy)methyl]-5-[(4-methoxyphenyl)methoxy]piperidin-3-yl] benzoate
SMILESCOc1ccc(CO[C@@H]2[C@@H](O)[C@H](OC(=O)c3ccccc3)CN(C(C)=O)[C@@H]2COc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H33NO8/c1-20(32)31-17-27(39-30(34)22-7-5-4-6-8-22)28(33)29(38-18-21-9-11-23(35-2)12-10-21)26(31)19-37-25-15-13-24(36-3)14-16-25/h4-16,26-29,33H,17-19H2,1-3H3/t26-,27-,28+,29+/m1/s1
InChIKeyGISBRCMZADEUKP-GKQHHHCTSA-N
XLogP3.49
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-1-acetyl-4-hydroxy-6-[(4-methoxyphenoxy)methyl]-5-[(4-methoxyphenyl)methoxy]piperidin-3-yl] benzoate?
The IUPAC name of [(3R,4S,5S,6R)-1-acetyl-4-hydroxy-6-[(4-methoxyphenoxy)methyl]-5-[(4-methoxyphenyl)methoxy]piperidin-3-yl] benzoate (CID 101233637) is [(3R,4S,5S,6R)-1-acetyl-4-hydroxy-6-[(4-methoxyphenoxy)methyl]-5-[(4-methoxyphenyl)methoxy]piperidin-3-yl] benzoate.
What is the SMILES notation for [(3R,4S,5S,6R)-1-acetyl-4-hydroxy-6-[(4-methoxyphenoxy)methyl]-5-[(4-methoxyphenyl)methoxy]piperidin-3-yl] benzoate?
The canonical SMILES for [(3R,4S,5S,6R)-1-acetyl-4-hydroxy-6-[(4-methoxyphenoxy)methyl]-5-[(4-methoxyphenyl)methoxy]piperidin-3-yl] benzoate is COc1ccc(CO[C@@H]2[C@@H](O)[C@H](OC(=O)c3ccccc3)CN(C(C)=O)[C@@H]2COc2ccc(OC)cc2)cc1.
What is the InChIKey of [(3R,4S,5S,6R)-1-acetyl-4-hydroxy-6-[(4-methoxyphenoxy)methyl]-5-[(4-methoxyphenyl)methoxy]piperidin-3-yl] benzoate?
The InChIKey is GISBRCMZADEUKP-GKQHHHCTSA-N. The full InChI is InChI=1S/C30H33NO8/c1-20(32)31-17-27(39-30(34)22-7-5-4-6-8-22)28(33)29(38-18-21-9-11-23(35-2)12-10-21)26(31)19-37-25-15-13-24(36-3)14-16-25/h4-16,26-29,33H,17-19H2,1-3H3/t26-,27-,28+,29+/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-1-acetyl-4-hydroxy-6-[(4-methoxyphenoxy)methyl]-5-[(4-methoxyphenyl)methoxy]piperidin-3-yl] benzoate?
[(3R,4S,5S,6R)-1-acetyl-4-hydroxy-6-[(4-methoxyphenoxy)methyl]-5-[(4-methoxyphenyl)methoxy]piperidin-3-yl] benzoate has a molecular weight of 535.59 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-1-acetyl-4-hydroxy-6-[(4-methoxyphenoxy)methyl]-5-[(4-methoxyphenyl)methoxy]piperidin-3-yl] benzoate is sourced from PubChem (CID 101233637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).