[(3R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-methylsulfonyloxy-6-(phenylmethoxycarbonylamino)hex-1-en-3-yl] acetate

C25H31NO9S — CID 101041866

IUPAC[(3R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-methylsulfonyloxy-6-(phenylmethoxycarbonylamino)hex-1-en-3-yl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@H](OCc1ccc(OC)cc1)[C@@H](CNC(=O)OCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C25H31NO9S/c1-5-22(34-18(2)27)24(32-16-20-11-13-21(31-3)14-12-20)23(35-36(4,29)30)15-26-25(28)33-17-19-9-7-6-8-10-19/h5-14,22-24H,1,15-17H2,2-4H3,(H,26,28)/t22-,23-,24+/m1/s1
InChIKeyNUFXDZZKOPRSBE-SMIHKQSGSA-N
MW521.59 g/mol
LogP2.97
Rot. Bonds14

About [(3R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-methylsulfonyloxy-6-(phenylmethoxycarbonylamino)hex-1-en-3-yl] acetate

[(3R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-methylsulfonyloxy-6-(phenylmethoxycarbonylamino)hex-1-en-3-yl] acetate (PubChem CID 101041866) has the molecular formula C25H31NO9S and a molecular weight of 521.59 g/mol. Its IUPAC name is [(3R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-methylsulfonyloxy-6-(phenylmethoxycarbonylamino)hex-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-methylsulfonyloxy-6-(phenylmethoxycarbonylamino)hex-1-en-3-yl] acetate
PubChem CID101041866
Molecular FormulaC25H31NO9S
Molecular Weight521.59 g/mol
Exact Mass521.17
IUPAC Name[(3R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-methylsulfonyloxy-6-(phenylmethoxycarbonylamino)hex-1-en-3-yl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@H](OCc1ccc(OC)cc1)[C@@H](CNC(=O)OCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C25H31NO9S/c1-5-22(34-18(2)27)24(32-16-20-11-13-21(31-3)14-12-20)23(35-36(4,29)30)15-26-25(28)33-17-19-9-7-6-8-10-19/h5-14,22-24H,1,15-17H2,2-4H3,(H,26,28)/t22-,23-,24+/m1/s1
InChIKeyNUFXDZZKOPRSBE-SMIHKQSGSA-N
XLogP2.97
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 141014757
[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate
CID 102509147
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975
2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol
CID 72976602
benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate
CID 11392783
methyl (3R)-3-acetyloxy-4-(phenylmethoxycarbonylamino)butanoate
CID 10828664
benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate
CID 14701263
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 167171352
[(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854753
benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
(2S,3R)-2,3-bis(phenylmethoxy)-4-(phenylmethoxycarbonylamino)butanoic acid
CID 70815205

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-methylsulfonyloxy-6-(phenylmethoxycarbonylamino)hex-1-en-3-yl] acetate?
The IUPAC name of [(3R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-methylsulfonyloxy-6-(phenylmethoxycarbonylamino)hex-1-en-3-yl] acetate (CID 101041866) is [(3R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-methylsulfonyloxy-6-(phenylmethoxycarbonylamino)hex-1-en-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-methylsulfonyloxy-6-(phenylmethoxycarbonylamino)hex-1-en-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-methylsulfonyloxy-6-(phenylmethoxycarbonylamino)hex-1-en-3-yl] acetate is C=C[C@@H](OC(C)=O)[C@H](OCc1ccc(OC)cc1)[C@@H](CNC(=O)OCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [(3R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-methylsulfonyloxy-6-(phenylmethoxycarbonylamino)hex-1-en-3-yl] acetate?
The InChIKey is NUFXDZZKOPRSBE-SMIHKQSGSA-N. The full InChI is InChI=1S/C25H31NO9S/c1-5-22(34-18(2)27)24(32-16-20-11-13-21(31-3)14-12-20)23(35-36(4,29)30)15-26-25(28)33-17-19-9-7-6-8-10-19/h5-14,22-24H,1,15-17H2,2-4H3,(H,26,28)/t22-,23-,24+/m1/s1.
What are the key properties of [(3R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-methylsulfonyloxy-6-(phenylmethoxycarbonylamino)hex-1-en-3-yl] acetate?
[(3R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-methylsulfonyloxy-6-(phenylmethoxycarbonylamino)hex-1-en-3-yl] acetate has a molecular weight of 521.59 g/mol, XLogP of 2.97, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-methylsulfonyloxy-6-(phenylmethoxycarbonylamino)hex-1-en-3-yl] acetate is sourced from PubChem (CID 101041866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).