1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-6-benzylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one

C21H26O9S — CID 67768541

IUPAC1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-6-benzylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)C(O)[C@H]1O[C@@H](SCc2ccccc2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@]1(O)C(C)=O
InChIInChI=1S/C21H26O9S/c1-11(22)16(26)17-19(27,12(2)23)21(29,14(4)25)20(28,13(3)24)18(30-17)31-10-15-8-6-5-7-9-15/h5-9,16-18,26-29H,10H2,1-4H3/t16?,17-,18+,19+,20+,21+/m1/s1
InChIKeyMYNZRMQICAZMCC-QYWRBYEBSA-N
MW454.50 g/mol
LogP-0.45
Rot. Bonds8

About 1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-6-benzylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one

1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-6-benzylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one (PubChem CID 67768541) has the molecular formula C21H26O9S and a molecular weight of 454.50 g/mol. Its IUPAC name is 1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-6-benzylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-6-benzylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one
PubChem CID67768541
Molecular FormulaC21H26O9S
Molecular Weight454.50 g/mol
Exact Mass454.13
IUPAC Name1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-6-benzylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)C(O)[C@H]1O[C@@H](SCc2ccccc2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@]1(O)C(C)=O
InChIInChI=1S/C21H26O9S/c1-11(22)16(26)17-19(27,12(2)23)21(29,14(4)25)20(28,13(3)24)18(30-17)31-10-15-8-6-5-7-9-15/h5-9,16-18,26-29H,10H2,1-4H3/t16?,17-,18+,19+,20+,21+/m1/s1
InChIKeyMYNZRMQICAZMCC-QYWRBYEBSA-N
XLogP-0.45
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-6-benzylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The IUPAC name of 1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-6-benzylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one (CID 67768541) is 1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-6-benzylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one.
What is the SMILES notation for 1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-6-benzylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The canonical SMILES for 1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-6-benzylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one is CC(=O)C(O)[C@H]1O[C@@H](SCc2ccccc2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@]1(O)C(C)=O.
What is the InChIKey of 1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-6-benzylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The InChIKey is MYNZRMQICAZMCC-QYWRBYEBSA-N. The full InChI is InChI=1S/C21H26O9S/c1-11(22)16(26)17-19(27,12(2)23)21(29,14(4)25)20(28,13(3)24)18(30-17)31-10-15-8-6-5-7-9-15/h5-9,16-18,26-29H,10H2,1-4H3/t16?,17-,18+,19+,20+,21+/m1/s1.
What are the key properties of 1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-6-benzylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-6-benzylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one has a molecular weight of 454.50 g/mol, XLogP of -0.45, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-6-benzylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one is sourced from PubChem (CID 67768541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).