[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate

C27H27ClO8S — CID 155176645

IUPAC[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(c2ccc(Cl)c(Cc3cc4ccccc4s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O
InChIInChI=1S/C27H27ClO8S/c1-14(29)33-13-22-24(32)26(34-15(2)30)27(35-16(3)31)25(36-22)18-8-9-21(28)19(10-18)12-20-11-17-6-4-5-7-23(17)37-20/h4-11,22,24-27,32H,12-13H2,1-3H3/t22-,24-,25?,26+,27+/m1/s1
InChIKeyQLWACOHXKYWCEQ-WFDQJDLHSA-N
MW547.03 g/mol
LogP4.37
Rot. Bonds7

About [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate (PubChem CID 155176645) has the molecular formula C27H27ClO8S and a molecular weight of 547.03 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate
PubChem CID155176645
Molecular FormulaC27H27ClO8S
Molecular Weight547.03 g/mol
Exact Mass546.11
IUPAC Name[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(c2ccc(Cl)c(Cc3cc4ccccc4s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O
InChIInChI=1S/C27H27ClO8S/c1-14(29)33-13-22-24(32)26(34-15(2)30)27(35-16(3)31)25(36-22)18-8-9-21(28)19(10-18)12-20-11-17-6-4-5-7-23(17)37-20/h4-11,22,24-27,32H,12-13H2,1-3H3/t22-,24-,25?,26+,27+/m1/s1
InChIKeyQLWACOHXKYWCEQ-WFDQJDLHSA-N
XLogP4.37
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.03
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 71130874
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate
CID 146686588
[(5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-fluorooxan-2-yl]methyl benzoate
CID 71130873
[(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
[(2R,3R,5S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143526182
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[3-[(4-acetyloxyphenyl)methyl]-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 58789970
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[(4-acetylphenyl)methyl]-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 59557758
[(3R,5S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-methoxyphenyl]oxan-2-yl]methyl acetate
CID 71057680
[(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
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(6-chloro-5-methylpyridazin-3-yl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 87411863

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate (CID 155176645) is [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(c2ccc(Cl)c(Cc3cc4ccccc4s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is QLWACOHXKYWCEQ-WFDQJDLHSA-N. The full InChI is InChI=1S/C27H27ClO8S/c1-14(29)33-13-22-24(32)26(34-15(2)30)27(35-16(3)31)25(36-22)18-8-9-21(28)19(10-18)12-20-11-17-6-4-5-7-23(17)37-20/h4-11,22,24-27,32H,12-13H2,1-3H3/t22-,24-,25?,26+,27+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 547.03 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 155176645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).