[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate

C24H24ClNO7S — CID 50992739

IUPAC[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(Cc2cccs2)c2c(Cl)cccc21
InChIInChI=1S/C24H24ClNO7S/c1-13(27)31-20-12-30-24(23(33-15(3)29)22(20)32-14(2)28)26-11-16(10-17-6-5-9-34-17)21-18(25)7-4-8-19(21)26/h4-9,11,20,22-24H,10,12H2,1-3H3/t20-,22+,23-,24-/m1/s1
InChIKeyTZNYNJWWAWZAJU-GNLZIIPMSA-N
MW505.98 g/mol
LogP4.27
Rot. Bonds6

About [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate (PubChem CID 50992739) has the molecular formula C24H24ClNO7S and a molecular weight of 505.98 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate
PubChem CID50992739
Molecular FormulaC24H24ClNO7S
Molecular Weight505.98 g/mol
Exact Mass505.10
IUPAC Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(Cc2cccs2)c2c(Cl)cccc21
InChIInChI=1S/C24H24ClNO7S/c1-13(27)31-20-12-30-24(23(33-15(3)29)22(20)32-14(2)28)26-11-16(10-17-6-5-9-34-17)21-18(25)7-4-8-19(21)26/h4-9,11,20,22-24H,10,12H2,1-3H3/t20-,22+,23-,24-/m1/s1
InChIKeyTZNYNJWWAWZAJU-GNLZIIPMSA-N
XLogP4.27
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.98
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate (CID 50992739) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(Cc2cccs2)c2c(Cl)cccc21.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate?
The InChIKey is TZNYNJWWAWZAJU-GNLZIIPMSA-N. The full InChI is InChI=1S/C24H24ClNO7S/c1-13(27)31-20-12-30-24(23(33-15(3)29)22(20)32-14(2)28)26-11-16(10-17-6-5-9-34-17)21-18(25)7-4-8-19(21)26/h4-9,11,20,22-24H,10,12H2,1-3H3/t20-,22+,23-,24-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate?
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate has a molecular weight of 505.98 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate is sourced from PubChem (CID 50992739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).