(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid

C12H22O7 — CID 175982190

IUPAC(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid
SMILESCCCCCCC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C12H22O7/c1-2-3-4-5-6-7(13)8(14)9(15)10(16)11(17)12(18)19/h8-11,14-17H,2-6H2,1H3,(H,18,19)/t8-,9+,10+,11-/m0/s1
InChIKeyCRESPFDWXYBGDV-ZDCRXTMVSA-N
MW278.30 g/mol
LogP-0.95
Rot. Bonds10

About (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid

(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid (PubChem CID 175982190) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid
PubChem CID175982190
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid
SMILESCCCCCCC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C12H22O7/c1-2-3-4-5-6-7(13)8(14)9(15)10(16)11(17)12(18)19/h8-11,14-17H,2-6H2,1H3,(H,18,19)/t8-,9+,10+,11-/m0/s1
InChIKeyCRESPFDWXYBGDV-ZDCRXTMVSA-N
XLogP-0.95
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,6,7-trihydroxytricosane-4,8-dione
CID 90387204
(2R,3S,4S,5R)-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 118678688
1,2,3,4,5-pentahydroxytetracosan-6-one
CID 174434517
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one
CID 87273636
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxydodecan-6-one
CID 163366048
(2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one
CID 175836941
(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxytetracosan-7-one
CID 141256889
(10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid
CID 92856024
17,18,19-trihydroxynonatriacontan-16-one
CID 174215944
2-hydroxy-3-oxooctadecanoic acid
CID 21118454
(2R,3R)-1,2,3-trihydroxynonadecan-4-one
CID 129379361
(3S)-1,2,3-trihydroxynonadecan-4-one
CID 87183242

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid?
The IUPAC name of (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid (CID 175982190) is (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid.
What is the SMILES notation for (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid?
The canonical SMILES for (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid is CCCCCCC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid?
The InChIKey is CRESPFDWXYBGDV-ZDCRXTMVSA-N. The full InChI is InChI=1S/C12H22O7/c1-2-3-4-5-6-7(13)8(14)9(15)10(16)11(17)12(18)19/h8-11,14-17H,2-6H2,1H3,(H,18,19)/t8-,9+,10+,11-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid?
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid has a molecular weight of 278.30 g/mol, XLogP of -0.95, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid is sourced from PubChem (CID 175982190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).