(3R,4S,5R,6S,7R,8R)-1,3,4,5,6,7,8,9-octahydroxynonan-2-one

C9H18O9 — CID 162935377

IUPAC(3R,4S,5R,6S,7R,8R)-1,3,4,5,6,7,8,9-octahydroxynonan-2-one
SMILESO=C(CO)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O9/c10-1-3(12)5(14)7(16)9(18)8(17)6(15)4(13)2-11/h3,5-12,14-18H,1-2H2/t3-,5-,6+,7+,8-,9-/m1/s1
InChIKeyZNJUCTKKTVZJPE-GRTISEMCSA-N
MW270.23 g/mol
LogP-5.29
Rot. Bonds8

About (3R,4S,5R,6S,7R,8R)-1,3,4,5,6,7,8,9-octahydroxynonan-2-one

(3R,4S,5R,6S,7R,8R)-1,3,4,5,6,7,8,9-octahydroxynonan-2-one (PubChem CID 162935377) has the molecular formula C9H18O9 and a molecular weight of 270.23 g/mol. Its IUPAC name is (3R,4S,5R,6S,7R,8R)-1,3,4,5,6,7,8,9-octahydroxynonan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6S,7R,8R)-1,3,4,5,6,7,8,9-octahydroxynonan-2-one
PubChem CID162935377
Molecular FormulaC9H18O9
Molecular Weight270.23 g/mol
Exact Mass270.10
IUPAC Name(3R,4S,5R,6S,7R,8R)-1,3,4,5,6,7,8,9-octahydroxynonan-2-one
SMILESO=C(CO)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O9/c10-1-3(12)5(14)7(16)9(18)8(17)6(15)4(13)2-11/h3,5-12,14-18H,1-2H2/t3-,5-,6+,7+,8-,9-/m1/s1
InChIKeyZNJUCTKKTVZJPE-GRTISEMCSA-N
XLogP-5.29
TPSA178.91 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.23
LogP ≤ 5-5.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6S,7R,8R)-1,3,4,5,6,7,8,9-octahydroxynonan-2-one?
The IUPAC name of (3R,4S,5R,6S,7R,8R)-1,3,4,5,6,7,8,9-octahydroxynonan-2-one (CID 162935377) is (3R,4S,5R,6S,7R,8R)-1,3,4,5,6,7,8,9-octahydroxynonan-2-one.
What is the SMILES notation for (3R,4S,5R,6S,7R,8R)-1,3,4,5,6,7,8,9-octahydroxynonan-2-one?
The canonical SMILES for (3R,4S,5R,6S,7R,8R)-1,3,4,5,6,7,8,9-octahydroxynonan-2-one is O=C(CO)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3R,4S,5R,6S,7R,8R)-1,3,4,5,6,7,8,9-octahydroxynonan-2-one?
The InChIKey is ZNJUCTKKTVZJPE-GRTISEMCSA-N. The full InChI is InChI=1S/C9H18O9/c10-1-3(12)5(14)7(16)9(18)8(17)6(15)4(13)2-11/h3,5-12,14-18H,1-2H2/t3-,5-,6+,7+,8-,9-/m1/s1.
What are the key properties of (3R,4S,5R,6S,7R,8R)-1,3,4,5,6,7,8,9-octahydroxynonan-2-one?
(3R,4S,5R,6S,7R,8R)-1,3,4,5,6,7,8,9-octahydroxynonan-2-one has a molecular weight of 270.23 g/mol, XLogP of -5.29, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S,7R,8R)-1,3,4,5,6,7,8,9-octahydroxynonan-2-one is sourced from PubChem (CID 162935377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).