(4R,5S,6R,7R)-1-(dimethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one

C10H21NO6 — CID 140968253

IUPAC(4R,5S,6R,7R)-1-(dimethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one
SMILESCN(C)CCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H21NO6/c1-11(2)4-3-6(13)8(15)10(17)9(16)7(14)5-12/h7-10,12,14-17H,3-5H2,1-2H3/t7-,8+,9-,10-/m1/s1
InChIKeyZHAOUPUPKKIWST-UTINFBMNSA-N
MW251.28 g/mol
LogP-3.06
Rot. Bonds8

About (4R,5S,6R,7R)-1-(dimethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one

(4R,5S,6R,7R)-1-(dimethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one (PubChem CID 140968253) has the molecular formula C10H21NO6 and a molecular weight of 251.28 g/mol. Its IUPAC name is (4R,5S,6R,7R)-1-(dimethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one.

Molecular Properties

Compound Name(4R,5S,6R,7R)-1-(dimethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one
PubChem CID140968253
Molecular FormulaC10H21NO6
Molecular Weight251.28 g/mol
Exact Mass251.14
IUPAC Name(4R,5S,6R,7R)-1-(dimethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one
SMILESCN(C)CCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H21NO6/c1-11(2)4-3-6(13)8(15)10(17)9(16)7(14)5-12/h7-10,12,14-17H,3-5H2,1-2H3/t7-,8+,9-,10-/m1/s1
InChIKeyZHAOUPUPKKIWST-UTINFBMNSA-N
XLogP-3.06
TPSA121.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 5-3.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (4R,5S,6R,7R)-1-(dimethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one with MolForge

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Related Compounds

(6R,7S,8S,9R)-6,7,8,9,10-pentahydroxydecan-5-one
CID 139765419
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,3S,4S,5R)-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 118678688
(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxytetracosan-7-one
CID 141256889
(2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one
CID 175836941
(2R,3S,4R)-1,2,3,4-tetrahydroxynonan-5-one
CID 141072155
(2R,3R,4S,5R)-14-deuterio-1,2,3,4,5-pentahydroxytetradecan-6-one
CID 141214984
oxalonitrile;1,2,3,4,5-pentahydroxyundecan-6-one
CID 175060803
(2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 164775554
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R,7R)-1-(dimethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one?
The IUPAC name of (4R,5S,6R,7R)-1-(dimethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one (CID 140968253) is (4R,5S,6R,7R)-1-(dimethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one.
What is the SMILES notation for (4R,5S,6R,7R)-1-(dimethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one?
The canonical SMILES for (4R,5S,6R,7R)-1-(dimethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one is CN(C)CCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (4R,5S,6R,7R)-1-(dimethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one?
The InChIKey is ZHAOUPUPKKIWST-UTINFBMNSA-N. The full InChI is InChI=1S/C10H21NO6/c1-11(2)4-3-6(13)8(15)10(17)9(16)7(14)5-12/h7-10,12,14-17H,3-5H2,1-2H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of (4R,5S,6R,7R)-1-(dimethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one?
(4R,5S,6R,7R)-1-(dimethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one has a molecular weight of 251.28 g/mol, XLogP of -3.06, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R,7R)-1-(dimethylamino)-4,5,6,7,8-pentahydroxyoctan-3-one is sourced from PubChem (CID 140968253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).