[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]sulfanylthian-3-yl] acetate

C21H19F3O8S2 — CID 15714381

IUPAC[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]sulfanylthian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccc3c(C(F)(F)F)cc(=O)oc3c2)SC[C@H]1OC(C)=O
InChIInChI=1S/C21H19F3O8S2/c1-9(25)29-16-8-33-20(19(31-11(3)27)18(16)30-10(2)26)34-12-4-5-13-14(21(22,23)24)7-17(28)32-15(13)6-12/h4-7,16,18-20H,8H2,1-3H3/t16-,18+,19-,20+/m1/s1
InChIKeyBGWUXHYGUDCNOO-MDNKFWRPSA-N
MW520.50 g/mol
LogP3.77
Rot. Bonds5

About [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]sulfanylthian-3-yl] acetate

[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]sulfanylthian-3-yl] acetate (PubChem CID 15714381) has the molecular formula C21H19F3O8S2 and a molecular weight of 520.50 g/mol. Its IUPAC name is [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]sulfanylthian-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]sulfanylthian-3-yl] acetate
PubChem CID15714381
Molecular FormulaC21H19F3O8S2
Molecular Weight520.50 g/mol
Exact Mass520.05
IUPAC Name[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]sulfanylthian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccc3c(C(F)(F)F)cc(=O)oc3c2)SC[C@H]1OC(C)=O
InChIInChI=1S/C21H19F3O8S2/c1-9(25)29-16-8-33-20(19(31-11(3)27)18(16)30-10(2)26)34-12-4-5-13-14(21(22,23)24)7-17(28)32-15(13)6-12/h4-7,16,18-20H,8H2,1-3H3/t16-,18+,19-,20+/m1/s1
InChIKeyBGWUXHYGUDCNOO-MDNKFWRPSA-N
XLogP3.77
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 53.77
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-[2-oxo-4-(trifluoromethyl)chromen-7-yl]sulfanylthian-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]sulfanylthian-3-yl] acetate (CID 15714381) is [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]sulfanylthian-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]sulfanylthian-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]sulfanylthian-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccc3c(C(F)(F)F)cc(=O)oc3c2)SC[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]sulfanylthian-3-yl] acetate?
The InChIKey is BGWUXHYGUDCNOO-MDNKFWRPSA-N. The full InChI is InChI=1S/C21H19F3O8S2/c1-9(25)29-16-8-33-20(19(31-11(3)27)18(16)30-10(2)26)34-12-4-5-13-14(21(22,23)24)7-17(28)32-15(13)6-12/h4-7,16,18-20H,8H2,1-3H3/t16-,18+,19-,20+/m1/s1.
What are the key properties of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]sulfanylthian-3-yl] acetate?
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]sulfanylthian-3-yl] acetate has a molecular weight of 520.50 g/mol, XLogP of 3.77, 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-[2-oxo-4-(trifluoromethyl)chromen-7-yl]sulfanylthian-3-yl] acetate is sourced from PubChem (CID 15714381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).