(3R,4S,5R,6S)-4-acetyl-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-5,6-dimethylnonane-2,8-dione

C15H26O9 — CID 87420635

IUPAC(3R,4S,5R,6S)-4-acetyl-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-5,6-dimethylnonane-2,8-dione
SMILESCC(=O)C(O)[C@](C)(O)[C@@](C)(O)[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)C(C)O
InChIInChI=1S/C15H26O9/c1-7(16)11(20)12(5,21)13(6,22)15(24,10(4)19)14(23,8(2)17)9(3)18/h8,11,17,20-24H,1-6H3/t8?,11?,12-,13+,14-,15-/m0/s1
InChIKeyYWIOPJFBNBTWHB-ADOMMUCPSA-N
MW350.36 g/mol
LogP-2.54
Rot. Bonds8

About (3R,4S,5R,6S)-4-acetyl-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-5,6-dimethylnonane-2,8-dione

(3R,4S,5R,6S)-4-acetyl-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-5,6-dimethylnonane-2,8-dione (PubChem CID 87420635) has the molecular formula C15H26O9 and a molecular weight of 350.36 g/mol. Its IUPAC name is (3R,4S,5R,6S)-4-acetyl-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-5,6-dimethylnonane-2,8-dione.

Molecular Properties

Compound Name(3R,4S,5R,6S)-4-acetyl-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-5,6-dimethylnonane-2,8-dione
PubChem CID87420635
Molecular FormulaC15H26O9
Molecular Weight350.36 g/mol
Exact Mass350.16
IUPAC Name(3R,4S,5R,6S)-4-acetyl-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-5,6-dimethylnonane-2,8-dione
SMILESCC(=O)C(O)[C@](C)(O)[C@@](C)(O)[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)C(C)O
InChIInChI=1S/C15H26O9/c1-7(16)11(20)12(5,21)13(6,22)15(24,10(4)19)14(23,8(2)17)9(3)18/h8,11,17,20-24H,1-6H3/t8?,11?,12-,13+,14-,15-/m0/s1
InChIKeyYWIOPJFBNBTWHB-ADOMMUCPSA-N
XLogP-2.54
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.36
LogP ≤ 5-2.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6S)-4-acetyl-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-5,6-dimethylnonane-2,8-dione?
The IUPAC name of (3R,4S,5R,6S)-4-acetyl-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-5,6-dimethylnonane-2,8-dione (CID 87420635) is (3R,4S,5R,6S)-4-acetyl-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-5,6-dimethylnonane-2,8-dione.
What is the SMILES notation for (3R,4S,5R,6S)-4-acetyl-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-5,6-dimethylnonane-2,8-dione?
The canonical SMILES for (3R,4S,5R,6S)-4-acetyl-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-5,6-dimethylnonane-2,8-dione is CC(=O)C(O)[C@](C)(O)[C@@](C)(O)[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)C(C)O.
What is the InChIKey of (3R,4S,5R,6S)-4-acetyl-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-5,6-dimethylnonane-2,8-dione?
The InChIKey is YWIOPJFBNBTWHB-ADOMMUCPSA-N. The full InChI is InChI=1S/C15H26O9/c1-7(16)11(20)12(5,21)13(6,22)15(24,10(4)19)14(23,8(2)17)9(3)18/h8,11,17,20-24H,1-6H3/t8?,11?,12-,13+,14-,15-/m0/s1.
What are the key properties of (3R,4S,5R,6S)-4-acetyl-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-5,6-dimethylnonane-2,8-dione?
(3R,4S,5R,6S)-4-acetyl-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-5,6-dimethylnonane-2,8-dione has a molecular weight of 350.36 g/mol, XLogP of -2.54, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S)-4-acetyl-3,4,5,6,7-pentahydroxy-3-(1-hydroxyethyl)-5,6-dimethylnonane-2,8-dione is sourced from PubChem (CID 87420635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).