[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1H-indol-6-yloxy)thian-3-yl] acetate

C19H21NO7S — CID 68541989

IUPAC[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1H-indol-6-yloxy)thian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CS[C@H]1Oc1ccc2cc[nH]c2c1
InChIInChI=1S/C19H21NO7S/c1-10(21)24-16-9-28-19(18(26-12(3)23)17(16)25-11(2)22)27-14-5-4-13-6-7-20-15(13)8-14/h4-8,16-20H,9H2,1-3H3/t16-,17+,18-,19-/m1/s1
InChIKeyNTVJEACRMRLICU-FCGDIQPGSA-N
MW407.44 g/mol
LogP2.41
Rot. Bonds5

About [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1H-indol-6-yloxy)thian-3-yl] acetate

[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1H-indol-6-yloxy)thian-3-yl] acetate (PubChem CID 68541989) has the molecular formula C19H21NO7S and a molecular weight of 407.44 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1H-indol-6-yloxy)thian-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1H-indol-6-yloxy)thian-3-yl] acetate
PubChem CID68541989
Molecular FormulaC19H21NO7S
Molecular Weight407.44 g/mol
Exact Mass407.10
IUPAC Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1H-indol-6-yloxy)thian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CS[C@H]1Oc1ccc2cc[nH]c2c1
InChIInChI=1S/C19H21NO7S/c1-10(21)24-16-9-28-19(18(26-12(3)23)17(16)25-11(2)22)27-14-5-4-13-6-7-20-15(13)8-14/h4-8,16-20H,9H2,1-3H3/t16-,17+,18-,19-/m1/s1
InChIKeyNTVJEACRMRLICU-FCGDIQPGSA-N
XLogP2.41
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1H-indol-6-yloxy)thian-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1H-indol-6-yloxy)thian-3-yl] acetate (CID 68541989) is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1H-indol-6-yloxy)thian-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1H-indol-6-yloxy)thian-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1H-indol-6-yloxy)thian-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CS[C@H]1Oc1ccc2cc[nH]c2c1.
What is the InChIKey of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1H-indol-6-yloxy)thian-3-yl] acetate?
The InChIKey is NTVJEACRMRLICU-FCGDIQPGSA-N. The full InChI is InChI=1S/C19H21NO7S/c1-10(21)24-16-9-28-19(18(26-12(3)23)17(16)25-11(2)22)27-14-5-4-13-6-7-20-15(13)8-14/h4-8,16-20H,9H2,1-3H3/t16-,17+,18-,19-/m1/s1.
What are the key properties of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1H-indol-6-yloxy)thian-3-yl] acetate?
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1H-indol-6-yloxy)thian-3-yl] acetate has a molecular weight of 407.44 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1H-indol-6-yloxy)thian-3-yl] acetate is sourced from PubChem (CID 68541989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).