[(3R,4S,5R)-4,5-diacetyloxy-6-benzylsulfanylthian-3-yl] acetate

C18H22O6S2 — CID 11761148

IUPAC[(3R,4S,5R)-4,5-diacetyloxy-6-benzylsulfanylthian-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)CSC(SCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C18H22O6S2/c1-11(19)22-15-10-26-18(25-9-14-7-5-4-6-8-14)17(24-13(3)21)16(15)23-12(2)20/h4-8,15-18H,9-10H2,1-3H3/t15-,16-,17+,18?/m0/s1
InChIKeyGWJUAQPOIAVDKF-XNHLSEOASA-N
MW398.50 g/mol
LogP2.79
Rot. Bonds6

About [(3R,4S,5R)-4,5-diacetyloxy-6-benzylsulfanylthian-3-yl] acetate

[(3R,4S,5R)-4,5-diacetyloxy-6-benzylsulfanylthian-3-yl] acetate (PubChem CID 11761148) has the molecular formula C18H22O6S2 and a molecular weight of 398.50 g/mol. Its IUPAC name is [(3R,4S,5R)-4,5-diacetyloxy-6-benzylsulfanylthian-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-4,5-diacetyloxy-6-benzylsulfanylthian-3-yl] acetate
PubChem CID11761148
Molecular FormulaC18H22O6S2
Molecular Weight398.50 g/mol
Exact Mass398.09
IUPAC Name[(3R,4S,5R)-4,5-diacetyloxy-6-benzylsulfanylthian-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)CSC(SCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C18H22O6S2/c1-11(19)22-15-10-26-18(25-9-14-7-5-4-6-8-14)17(24-13(3)21)16(15)23-12(2)20/h4-8,15-18H,9-10H2,1-3H3/t15-,16-,17+,18?/m0/s1
InChIKeyGWJUAQPOIAVDKF-XNHLSEOASA-N
XLogP2.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.79
H-Bond Donors ≤ 50
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 [(3R,4S,5R)-4,5-diacetyloxy-6-benzylsulfanylthian-3-yl] acetate?
The IUPAC name of [(3R,4S,5R)-4,5-diacetyloxy-6-benzylsulfanylthian-3-yl] acetate (CID 11761148) is [(3R,4S,5R)-4,5-diacetyloxy-6-benzylsulfanylthian-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R)-4,5-diacetyloxy-6-benzylsulfanylthian-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R)-4,5-diacetyloxy-6-benzylsulfanylthian-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)CSC(SCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R)-4,5-diacetyloxy-6-benzylsulfanylthian-3-yl] acetate?
The InChIKey is GWJUAQPOIAVDKF-XNHLSEOASA-N. The full InChI is InChI=1S/C18H22O6S2/c1-11(19)22-15-10-26-18(25-9-14-7-5-4-6-8-14)17(24-13(3)21)16(15)23-12(2)20/h4-8,15-18H,9-10H2,1-3H3/t15-,16-,17+,18?/m0/s1.
What are the key properties of [(3R,4S,5R)-4,5-diacetyloxy-6-benzylsulfanylthian-3-yl] acetate?
[(3R,4S,5R)-4,5-diacetyloxy-6-benzylsulfanylthian-3-yl] acetate has a molecular weight of 398.50 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-4,5-diacetyloxy-6-benzylsulfanylthian-3-yl] acetate is sourced from PubChem (CID 11761148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).