(4R,5R,6R,7S)-4,6-diacetyl-3,4,5,6,7,8-hexahydroxy-5,7-dimethyldecane-2,9-dione

C16H26O10 — CID 87434570

IUPAC(4R,5R,6R,7S)-4,6-diacetyl-3,4,5,6,7,8-hexahydroxy-5,7-dimethyldecane-2,9-dione
SMILESCC(=O)C(O)[C@](C)(O)[C@](O)(C(C)=O)[C@](C)(O)[C@@](O)(C(C)=O)C(O)C(C)=O
InChIInChI=1S/C16H26O10/c1-7(17)11(21)13(5,23)16(26,10(4)20)14(6,24)15(25,9(3)19)12(22)8(2)18/h11-12,21-26H,1-6H3/t11?,12?,13-,14+,15+,16+/m0/s1
InChIKeyFXFDAYNOUDHHNT-OQMZOEMTSA-N
MW378.37 g/mol
LogP-2.97
Rot. Bonds9

About (4R,5R,6R,7S)-4,6-diacetyl-3,4,5,6,7,8-hexahydroxy-5,7-dimethyldecane-2,9-dione

(4R,5R,6R,7S)-4,6-diacetyl-3,4,5,6,7,8-hexahydroxy-5,7-dimethyldecane-2,9-dione (PubChem CID 87434570) has the molecular formula C16H26O10 and a molecular weight of 378.37 g/mol. Its IUPAC name is (4R,5R,6R,7S)-4,6-diacetyl-3,4,5,6,7,8-hexahydroxy-5,7-dimethyldecane-2,9-dione.

Molecular Properties

Compound Name(4R,5R,6R,7S)-4,6-diacetyl-3,4,5,6,7,8-hexahydroxy-5,7-dimethyldecane-2,9-dione
PubChem CID87434570
Molecular FormulaC16H26O10
Molecular Weight378.37 g/mol
Exact Mass378.15
IUPAC Name(4R,5R,6R,7S)-4,6-diacetyl-3,4,5,6,7,8-hexahydroxy-5,7-dimethyldecane-2,9-dione
SMILESCC(=O)C(O)[C@](C)(O)[C@](O)(C(C)=O)[C@](C)(O)[C@@](O)(C(C)=O)C(O)C(C)=O
InChIInChI=1S/C16H26O10/c1-7(17)11(21)13(5,23)16(26,10(4)20)14(6,24)15(25,9(3)19)12(22)8(2)18/h11-12,21-26H,1-6H3/t11?,12?,13-,14+,15+,16+/m0/s1
InChIKeyFXFDAYNOUDHHNT-OQMZOEMTSA-N
XLogP-2.97
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.37
LogP ≤ 5-2.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R,7S)-4,6-diacetyl-3,4,5,6,7,8-hexahydroxy-5,7-dimethyldecane-2,9-dione?
The IUPAC name of (4R,5R,6R,7S)-4,6-diacetyl-3,4,5,6,7,8-hexahydroxy-5,7-dimethyldecane-2,9-dione (CID 87434570) is (4R,5R,6R,7S)-4,6-diacetyl-3,4,5,6,7,8-hexahydroxy-5,7-dimethyldecane-2,9-dione.
What is the SMILES notation for (4R,5R,6R,7S)-4,6-diacetyl-3,4,5,6,7,8-hexahydroxy-5,7-dimethyldecane-2,9-dione?
The canonical SMILES for (4R,5R,6R,7S)-4,6-diacetyl-3,4,5,6,7,8-hexahydroxy-5,7-dimethyldecane-2,9-dione is CC(=O)C(O)[C@](C)(O)[C@](O)(C(C)=O)[C@](C)(O)[C@@](O)(C(C)=O)C(O)C(C)=O.
What is the InChIKey of (4R,5R,6R,7S)-4,6-diacetyl-3,4,5,6,7,8-hexahydroxy-5,7-dimethyldecane-2,9-dione?
The InChIKey is FXFDAYNOUDHHNT-OQMZOEMTSA-N. The full InChI is InChI=1S/C16H26O10/c1-7(17)11(21)13(5,23)16(26,10(4)20)14(6,24)15(25,9(3)19)12(22)8(2)18/h11-12,21-26H,1-6H3/t11?,12?,13-,14+,15+,16+/m0/s1.
What are the key properties of (4R,5R,6R,7S)-4,6-diacetyl-3,4,5,6,7,8-hexahydroxy-5,7-dimethyldecane-2,9-dione?
(4R,5R,6R,7S)-4,6-diacetyl-3,4,5,6,7,8-hexahydroxy-5,7-dimethyldecane-2,9-dione has a molecular weight of 378.37 g/mol, XLogP of -2.97, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R,7S)-4,6-diacetyl-3,4,5,6,7,8-hexahydroxy-5,7-dimethyldecane-2,9-dione is sourced from PubChem (CID 87434570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).