[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-yl] acetate

C24H26BrClO7S — CID 58242599

IUPAC[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-yl] acetate
SMILESCC[C@H]1OC(c2ccc(Cl)c(Cc3ccc(Br)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H26BrClO7S/c1-5-19-22(30-12(2)27)24(32-14(4)29)23(31-13(3)28)21(33-19)15-6-8-18(26)16(10-15)11-17-7-9-20(25)34-17/h6-10,19,21-24H,5,11H2,1-4H3/t19-,21?,22-,23+,24+/m1/s1
InChIKeyRNSUTYVBHOPQCC-ZJFHNGKCSA-N
MW573.89 g/mol
LogP5.40
Rot. Bonds7

About [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-yl] acetate

[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-yl] acetate (PubChem CID 58242599) has the molecular formula C24H26BrClO7S and a molecular weight of 573.89 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-yl] acetate
PubChem CID58242599
Molecular FormulaC24H26BrClO7S
Molecular Weight573.89 g/mol
Exact Mass572.03
IUPAC Name[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-yl] acetate
SMILESCC[C@H]1OC(c2ccc(Cl)c(Cc3ccc(Br)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H26BrClO7S/c1-5-19-22(30-12(2)27)24(32-14(4)29)23(31-13(3)28)21(33-19)15-6-8-18(26)16(10-15)11-17-7-9-20(25)34-17/h6-10,19,21-24H,5,11H2,1-4H3/t19-,21?,22-,23+,24+/m1/s1
InChIKeyRNSUTYVBHOPQCC-ZJFHNGKCSA-N
XLogP5.40
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.89
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-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

[(2R,3R,4S,5S)-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyl-4,5-bis(trimethylsilyloxy)oxan-3-yl]oxy-trimethylsilane
CID 58242619
[(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 89287788
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 131968328
[4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate
CID 123737769
[3-acetyloxy-2-[3-[(5-bromothiophen-2-yl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 123314012
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-formylphenyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 86601073
[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 90453457
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 58108950
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 10415783
[(4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 118356848
(3S,5R)-2-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 66619879
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-hydroxyiminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 86601076

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-yl] acetate (CID 58242599) is [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-yl] acetate is CC[C@H]1OC(c2ccc(Cl)c(Cc3ccc(Br)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-yl] acetate?
The InChIKey is RNSUTYVBHOPQCC-ZJFHNGKCSA-N. The full InChI is InChI=1S/C24H26BrClO7S/c1-5-19-22(30-12(2)27)24(32-14(4)29)23(31-13(3)28)21(33-19)15-6-8-18(26)16(10-15)11-17-7-9-20(25)34-17/h6-10,19,21-24H,5,11H2,1-4H3/t19-,21?,22-,23+,24+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-yl] acetate?
[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-yl] acetate has a molecular weight of 573.89 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-yl] acetate is sourced from PubChem (CID 58242599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).