(4S,5R,6R,7R,8R)-1,4,5,6,7,8,9-heptahydroxynonan-2-one

C9H18O8 — CID 138115498

IUPAC(4S,5R,6R,7R,8R)-1,4,5,6,7,8,9-heptahydroxynonan-2-one
SMILESO=C(CO)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O8/c10-2-4(12)1-5(13)7(15)9(17)8(16)6(14)3-11/h5-11,13-17H,1-3H2/t5-,6+,7+,8+,9+/m0/s1
InChIKeyALLFKWCTIODVOI-XDQCBXAXSA-N
MW254.23 g/mol
LogP-4.27
Rot. Bonds8

About (4S,5R,6R,7R,8R)-1,4,5,6,7,8,9-heptahydroxynonan-2-one

(4S,5R,6R,7R,8R)-1,4,5,6,7,8,9-heptahydroxynonan-2-one (PubChem CID 138115498) has the molecular formula C9H18O8 and a molecular weight of 254.23 g/mol. Its IUPAC name is (4S,5R,6R,7R,8R)-1,4,5,6,7,8,9-heptahydroxynonan-2-one.

Molecular Properties

Compound Name(4S,5R,6R,7R,8R)-1,4,5,6,7,8,9-heptahydroxynonan-2-one
PubChem CID138115498
Molecular FormulaC9H18O8
Molecular Weight254.23 g/mol
Exact Mass254.10
IUPAC Name(4S,5R,6R,7R,8R)-1,4,5,6,7,8,9-heptahydroxynonan-2-one
SMILESO=C(CO)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O8/c10-2-4(12)1-5(13)7(15)9(17)8(16)6(14)3-11/h5-11,13-17H,1-3H2/t5-,6+,7+,8+,9+/m0/s1
InChIKeyALLFKWCTIODVOI-XDQCBXAXSA-N
XLogP-4.27
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.23
LogP ≤ 5-4.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,7R,8R)-1,4,5,6,7,8,9-heptahydroxynonan-2-one?
The IUPAC name of (4S,5R,6R,7R,8R)-1,4,5,6,7,8,9-heptahydroxynonan-2-one (CID 138115498) is (4S,5R,6R,7R,8R)-1,4,5,6,7,8,9-heptahydroxynonan-2-one.
What is the SMILES notation for (4S,5R,6R,7R,8R)-1,4,5,6,7,8,9-heptahydroxynonan-2-one?
The canonical SMILES for (4S,5R,6R,7R,8R)-1,4,5,6,7,8,9-heptahydroxynonan-2-one is O=C(CO)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (4S,5R,6R,7R,8R)-1,4,5,6,7,8,9-heptahydroxynonan-2-one?
The InChIKey is ALLFKWCTIODVOI-XDQCBXAXSA-N. The full InChI is InChI=1S/C9H18O8/c10-2-4(12)1-5(13)7(15)9(17)8(16)6(14)3-11/h5-11,13-17H,1-3H2/t5-,6+,7+,8+,9+/m0/s1.
What are the key properties of (4S,5R,6R,7R,8R)-1,4,5,6,7,8,9-heptahydroxynonan-2-one?
(4S,5R,6R,7R,8R)-1,4,5,6,7,8,9-heptahydroxynonan-2-one has a molecular weight of 254.23 g/mol, XLogP of -4.27, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,7R,8R)-1,4,5,6,7,8,9-heptahydroxynonan-2-one is sourced from PubChem (CID 138115498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).