(3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid

C8H14O9 — CID 87774501

IUPAC(3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid
SMILESO=C(O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)CO
InChIInChI=1S/C8H14O9/c9-1-2(10)3(11)4(12)5(13)6(14)7(15)8(16)17/h2-6,9-14H,1H2,(H,16,17)/t2?,3-,4-,5+,6+/m1/s1
InChIKeyDXNVVRCIIJGFIP-AGPGYFGTSA-N
MW254.19 g/mol
LogP-4.56
Rot. Bonds7

About (3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid

(3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid (PubChem CID 87774501) has the molecular formula C8H14O9 and a molecular weight of 254.19 g/mol. Its IUPAC name is (3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid.

Molecular Properties

Compound Name(3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid
PubChem CID87774501
Molecular FormulaC8H14O9
Molecular Weight254.19 g/mol
Exact Mass254.06
IUPAC Name(3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid
SMILESO=C(O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)CO
InChIInChI=1S/C8H14O9/c9-1-2(10)3(11)4(12)5(13)6(14)7(15)8(16)17/h2-6,9-14H,1H2,(H,16,17)/t2?,3-,4-,5+,6+/m1/s1
InChIKeyDXNVVRCIIJGFIP-AGPGYFGTSA-N
XLogP-4.56
TPSA175.75 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.19
LogP ≤ 5-4.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 50
(3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 10198044
CID 131879322
CID 131879322
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 3084118
(3R)-3,4,5-trihydroxy-2-oxopentanoic acid
CID 123252799
CID 131846607
CID 131846607
azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380
3,4,5,6,7-pentahydroxy-2-oxoheptanamide
CID 174921304
(3R,4S,6R,7S,8S)-3,4,6,7,8,9-hexahydroxy-2-oxononanoic acid
CID 87684967
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid?
The IUPAC name of (3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid (CID 87774501) is (3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid.
What is the SMILES notation for (3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid?
The canonical SMILES for (3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid is O=C(O)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)CO.
What is the InChIKey of (3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid?
The InChIKey is DXNVVRCIIJGFIP-AGPGYFGTSA-N. The full InChI is InChI=1S/C8H14O9/c9-1-2(10)3(11)4(12)5(13)6(14)7(15)8(16)17/h2-6,9-14H,1H2,(H,16,17)/t2?,3-,4-,5+,6+/m1/s1.
What are the key properties of (3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid?
(3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid has a molecular weight of 254.19 g/mol, XLogP of -4.56, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid is sourced from PubChem (CID 87774501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).