[(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate

C26H28ClNO9 — CID 90868451

IUPAC[(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate
SMILESCCOc1ccc(Cc2cc([C@@H]3OC(N=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1
InChIInChI=1S/C26H28ClNO9/c1-5-33-20-9-6-17(7-10-20)12-19-13-18(8-11-21(19)27)22-23(34-14(2)29)24(35-15(3)30)25(36-16(4)31)26(28-32)37-22/h6-11,13,22-26H,5,12H2,1-4H3/t22-,23-,24+,25-,26?/m0/s1
InChIKeySODFIXRBNIZVRH-JINQPGJFSA-N
MW533.96 g/mol
LogP4.29
Rot. Bonds9

About [(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate

[(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate (PubChem CID 90868451) has the molecular formula C26H28ClNO9 and a molecular weight of 533.96 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate
PubChem CID90868451
Molecular FormulaC26H28ClNO9
Molecular Weight533.96 g/mol
Exact Mass533.15
IUPAC Name[(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate
SMILESCCOc1ccc(Cc2cc([C@@H]3OC(N=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1
InChIInChI=1S/C26H28ClNO9/c1-5-33-20-9-6-17(7-10-20)12-19-13-18(8-11-21(19)27)22-23(34-14(2)29)24(35-15(3)30)25(36-16(4)31)26(28-32)37-22/h6-11,13,22-26H,5,12H2,1-4H3/t22-,23-,24+,25-,26?/m0/s1
InChIKeySODFIXRBNIZVRH-JINQPGJFSA-N
XLogP4.29
TPSA126.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.96
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate
CID 123737769
[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 59431068
[(4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 118356848
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 10415783
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 58108950
[(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340789
[(2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4-dimethyloxan-2-yl]methyl acetate
CID 58340775
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[3-[(4-acetyloxyphenyl)methyl]-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 58789970
bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);ethanol;methane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;dihydrate
CID 158649042
[(2R,3R,5S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143526182
N-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-N-methylacetamide
CID 66885398
[(3S,4R,5S,6S)-2,3,5-triacetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate
CID 153338140

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate (CID 90868451) is [(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate is CCOc1ccc(Cc2cc([C@@H]3OC(N=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1.
What is the InChIKey of [(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate?
The InChIKey is SODFIXRBNIZVRH-JINQPGJFSA-N. The full InChI is InChI=1S/C26H28ClNO9/c1-5-33-20-9-6-17(7-10-20)12-19-13-18(8-11-21(19)27)22-23(34-14(2)29)24(35-15(3)30)25(36-16(4)31)26(28-32)37-22/h6-11,13,22-26H,5,12H2,1-4H3/t22-,23-,24+,25-,26?/m0/s1.
What are the key properties of [(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate?
[(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate has a molecular weight of 533.96 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-nitrosooxan-4-yl] acetate is sourced from PubChem (CID 90868451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).