[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-methyl-2-oxochromen-6-yl)sulfanylthian-3-yl] acetate

C21H22O8S2 — CID 15714379

IUPAC[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-methyl-2-oxochromen-6-yl)sulfanylthian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccc3oc(=O)cc(C)c3c2)SC[C@H]1OC(C)=O
InChIInChI=1S/C21H22O8S2/c1-10-7-18(25)29-16-6-5-14(8-15(10)16)31-21-20(28-13(4)24)19(27-12(3)23)17(9-30-21)26-11(2)22/h5-8,17,19-21H,9H2,1-4H3/t17-,19+,20-,21+/m1/s1
InChIKeyUFBBSYKYCURNIP-PMXSJFBMSA-N
MW466.53 g/mol
LogP3.06
Rot. Bonds5

About [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-methyl-2-oxochromen-6-yl)sulfanylthian-3-yl] acetate

[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-methyl-2-oxochromen-6-yl)sulfanylthian-3-yl] acetate (PubChem CID 15714379) has the molecular formula C21H22O8S2 and a molecular weight of 466.53 g/mol. Its IUPAC name is [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-methyl-2-oxochromen-6-yl)sulfanylthian-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-methyl-2-oxochromen-6-yl)sulfanylthian-3-yl] acetate
PubChem CID15714379
Molecular FormulaC21H22O8S2
Molecular Weight466.53 g/mol
Exact Mass466.08
IUPAC Name[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-methyl-2-oxochromen-6-yl)sulfanylthian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccc3oc(=O)cc(C)c3c2)SC[C@H]1OC(C)=O
InChIInChI=1S/C21H22O8S2/c1-10-7-18(25)29-16-6-5-14(8-15(10)16)31-21-20(28-13(4)24)19(27-12(3)23)17(9-30-21)26-11(2)22/h5-8,17,19-21H,9H2,1-4H3/t17-,19+,20-,21+/m1/s1
InChIKeyUFBBSYKYCURNIP-PMXSJFBMSA-N
XLogP3.06
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-methyl-2-oxochromen-6-yl)sulfanylthian-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-methyl-2-oxochromen-6-yl)sulfanylthian-3-yl] acetate (CID 15714379) is [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-methyl-2-oxochromen-6-yl)sulfanylthian-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-methyl-2-oxochromen-6-yl)sulfanylthian-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-methyl-2-oxochromen-6-yl)sulfanylthian-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccc3oc(=O)cc(C)c3c2)SC[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-methyl-2-oxochromen-6-yl)sulfanylthian-3-yl] acetate?
The InChIKey is UFBBSYKYCURNIP-PMXSJFBMSA-N. The full InChI is InChI=1S/C21H22O8S2/c1-10-7-18(25)29-16-6-5-14(8-15(10)16)31-21-20(28-13(4)24)19(27-12(3)23)17(9-30-21)26-11(2)22/h5-8,17,19-21H,9H2,1-4H3/t17-,19+,20-,21+/m1/s1.
What are the key properties of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-methyl-2-oxochromen-6-yl)sulfanylthian-3-yl] acetate?
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-methyl-2-oxochromen-6-yl)sulfanylthian-3-yl] acetate has a molecular weight of 466.53 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-methyl-2-oxochromen-6-yl)sulfanylthian-3-yl] acetate is sourced from PubChem (CID 15714379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).