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

C17H20O7S — CID 10451655

IUPAC[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccccc2)OC[C@H]1OC(C)=O
InChIInChI=1S/C17H20O7S/c1-10(18)22-14-9-21-17(25-13-7-5-4-6-8-13)16(24-12(3)20)15(14)23-11(2)19/h4-8,14-17H,9H2,1-3H3/t14-,15+,16-,17+/m1/s1
InChIKeyWUPNKWBRMZPWCP-TWMKSMIVSA-N
MW368.41 g/mol
LogP1.93
Rot. Bonds5

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

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate (PubChem CID 10451655) has the molecular formula C17H20O7S and a molecular weight of 368.41 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate
PubChem CID10451655
Molecular FormulaC17H20O7S
Molecular Weight368.41 g/mol
Exact Mass368.09
IUPAC Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccccc2)OC[C@H]1OC(C)=O
InChIInChI=1S/C17H20O7S/c1-10(18)22-14-9-21-17(25-13-7-5-4-6-8-13)16(24-12(3)20)15(14)23-11(2)19/h4-8,14-17H,9H2,1-3H3/t14-,15+,16-,17+/m1/s1
InChIKeyWUPNKWBRMZPWCP-TWMKSMIVSA-N
XLogP1.93
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.93
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,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate (CID 10451655) is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2ccccc2)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is WUPNKWBRMZPWCP-TWMKSMIVSA-N. The full InChI is InChI=1S/C17H20O7S/c1-10(18)22-14-9-21-17(25-13-7-5-4-6-8-13)16(24-12(3)20)15(14)23-11(2)19/h4-8,14-17H,9H2,1-3H3/t14-,15+,16-,17+/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate?
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 368.41 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 10451655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).