(2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one

C9H18O6 — CID 141070842

IUPAC(2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one
SMILESCCCC(O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O6/c1-2-3-5(11)7(13)9(15)8(14)6(12)4-10/h5-6,8-12,14-15H,2-4H2,1H3/t5?,6-,8+,9-/m1/s1
InChIKeyMWPCLMXMIMAVBQ-KAJUSNCFSA-N
MW222.24 g/mol
LogP-2.21
Rot. Bonds7

About (2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one

(2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one (PubChem CID 141070842) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one.

Molecular Properties

Compound Name(2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one
PubChem CID141070842
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Name(2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one
SMILESCCCC(O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O6/c1-2-3-5(11)7(13)9(15)8(14)6(12)4-10/h5-6,8-12,14-15H,2-4H2,1H3/t5?,6-,8+,9-/m1/s1
InChIKeyMWPCLMXMIMAVBQ-KAJUSNCFSA-N
XLogP-2.21
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-2.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one
CID 141162248
(2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one
CID 90745019
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
(3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one
CID 150795410
(9S,10R,11R)-7,9,10,11,12-pentahydroxy-8-oxododecanoic acid
CID 123563472
(6S,7R,8R)-4,6,7,8,9-pentahydroxy-2-methyl-5-oxononanoic acid
CID 54138203
2,3,4,5-tetrahydroxy-N-pentan-2-ylpentanamide
CID 130321877
(2S,3R,4S,6S,7S,8R,9R)-1,2,3,4,6,7,8,9-octahydroxydecan-5-one
CID 56619103
(3R,4S,5S)-1,3,4,5-tetrahydroxyoctan-2-one
CID 10375309
(3R,4S,5R)-1-ethoxy-1,3,4,5,6-pentahydroxyhexan-2-one
CID 141107730
(2R,3R)-1,2,3,5,7-pentahydroxyheptan-4-one
CID 56630304
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one?
The IUPAC name of (2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one (CID 141070842) is (2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one.
What is the SMILES notation for (2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one?
The canonical SMILES for (2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one is CCCC(O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one?
The InChIKey is MWPCLMXMIMAVBQ-KAJUSNCFSA-N. The full InChI is InChI=1S/C9H18O6/c1-2-3-5(11)7(13)9(15)8(14)6(12)4-10/h5-6,8-12,14-15H,2-4H2,1H3/t5?,6-,8+,9-/m1/s1.
What are the key properties of (2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one?
(2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one has a molecular weight of 222.24 g/mol, XLogP of -2.21, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one is sourced from PubChem (CID 141070842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).