(2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione

C12H22O11 — CID 21336140

IUPAC(2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione
SMILESC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O11/c1-3(14)5(16)7(18)9(20)11(22)12(23)10(21)8(19)6(17)4(15)2-13/h3-10,13-21H,2H2,1H3/t3-,4-,5-,6-,7+,8+,9-,10-/m1/s1
InChIKeySKLFNKXMMQHHFF-VCGUZZPXSA-N
MW342.30 g/mol
LogP-5.98
Rot. Bonds10

About (2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione

(2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione (PubChem CID 21336140) has the molecular formula C12H22O11 and a molecular weight of 342.30 g/mol. Its IUPAC name is (2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione.

Molecular Properties

Compound Name(2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione
PubChem CID21336140
Molecular FormulaC12H22O11
Molecular Weight342.30 g/mol
Exact Mass342.12
IUPAC Name(2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione
SMILESC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O11/c1-3(14)5(16)7(18)9(20)11(22)12(23)10(21)8(19)6(17)4(15)2-13/h3-10,13-21H,2H2,1H3/t3-,4-,5-,6-,7+,8+,9-,10-/m1/s1
InChIKeySKLFNKXMMQHHFF-VCGUZZPXSA-N
XLogP-5.98
TPSA216.21 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500342.30
LogP ≤ 5-5.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione with MolForge

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Related Compounds

(2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one
CID 54524447
(2S,3R,4S,6S,7S,8R,9R)-1,2,3,4,6,7,8,9-octahydroxydecan-5-one
CID 56619103
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 87065543
(4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one
CID 174187958
3,4,5,6,7-pentahydroxy-2-oxoheptanamide
CID 174921304
(3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid
CID 87774501
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one
CID 139765414
(3R,4R)-pentane-1,2,3,4-tetrol
CID 89370817
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedial;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 161449030
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405
3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione?
The IUPAC name of (2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione (CID 21336140) is (2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione.
What is the SMILES notation for (2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione?
The canonical SMILES for (2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione is C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione?
The InChIKey is SKLFNKXMMQHHFF-VCGUZZPXSA-N. The full InChI is InChI=1S/C12H22O11/c1-3(14)5(16)7(18)9(20)11(22)12(23)10(21)8(19)6(17)4(15)2-13/h3-10,13-21H,2H2,1H3/t3-,4-,5-,6-,7+,8+,9-,10-/m1/s1.
What are the key properties of (2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione?
(2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione has a molecular weight of 342.30 g/mol, XLogP of -5.98, 10 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione is sourced from PubChem (CID 21336140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).