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

C9H18O7 — CID 163728512

IUPAC(5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one
SMILESCC(=O)CC(O)[C@H](O)[C@@H](O)[C@H](O)C(O)CO
InChIInChI=1S/C9H18O7/c1-4(11)2-5(12)7(14)9(16)8(15)6(13)3-10/h5-10,12-16H,2-3H2,1H3/t5?,6?,7-,8+,9+/m0/s1
InChIKeyPQTBGYSOIQANNL-HPTJDRHVSA-N
MW238.24 g/mol
LogP-3.24
Rot. Bonds7

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

(5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one (PubChem CID 163728512) has the molecular formula C9H18O7 and a molecular weight of 238.24 g/mol. Its IUPAC name is (5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one.

Molecular Properties

Compound Name(5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one
PubChem CID163728512
Molecular FormulaC9H18O7
Molecular Weight238.24 g/mol
Exact Mass238.11
IUPAC Name(5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one
SMILESCC(=O)CC(O)[C@H](O)[C@@H](O)[C@H](O)C(O)CO
InChIInChI=1S/C9H18O7/c1-4(11)2-5(12)7(14)9(16)8(15)6(13)3-10/h5-10,12-16H,2-3H2,1H3/t5?,6?,7-,8+,9+/m0/s1
InChIKeyPQTBGYSOIQANNL-HPTJDRHVSA-N
XLogP-3.24
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.24
LogP ≤ 5-3.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one with MolForge

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Related Compounds

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3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
heptane-1,2,3,4,5,6,7-heptol;hydrochloride
CID 126649386
hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977
heptane-1,2,3,4,5,6,7-heptol;hydroiodide
CID 126649290
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one?
The IUPAC name of (5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one (CID 163728512) is (5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one.
What is the SMILES notation for (5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one?
The canonical SMILES for (5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one is CC(=O)CC(O)[C@H](O)[C@@H](O)[C@H](O)C(O)CO.
What is the InChIKey of (5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one?
The InChIKey is PQTBGYSOIQANNL-HPTJDRHVSA-N. The full InChI is InChI=1S/C9H18O7/c1-4(11)2-5(12)7(14)9(16)8(15)6(13)3-10/h5-10,12-16H,2-3H2,1H3/t5?,6?,7-,8+,9+/m0/s1.
What are the key properties of (5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one?
(5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one has a molecular weight of 238.24 g/mol, XLogP of -3.24, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one is sourced from PubChem (CID 163728512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).