(5S,6R,7R,8R)-6-bromo-1-deuterio-5,6,7,8,9-pentahydroxynonan-4-one

C9H17BrO6 — CID 162371310

IUPAC(5S,6R,7R,8R)-6-bromo-1-deuterio-5,6,7,8,9-pentahydroxynonan-4-one
SMILES[2H]CCCC(=O)[C@H](O)[C@](O)(Br)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H17BrO6/c1-2-3-5(12)7(14)9(10,16)8(15)6(13)4-11/h6-8,11,13-16H,2-4H2,1H3/t6-,7+,8-,9-/m1/s1/i1D
InChIKeyMSIXGFHZYBSCJR-PVQHYVPOSA-N
MW302.14 g/mol
LogP-1.49
Rot. Bonds8

About (5S,6R,7R,8R)-6-bromo-1-deuterio-5,6,7,8,9-pentahydroxynonan-4-one

(5S,6R,7R,8R)-6-bromo-1-deuterio-5,6,7,8,9-pentahydroxynonan-4-one (PubChem CID 162371310) has the molecular formula C9H17BrO6 and a molecular weight of 302.14 g/mol. Its IUPAC name is (5S,6R,7R,8R)-6-bromo-1-deuterio-5,6,7,8,9-pentahydroxynonan-4-one.

Molecular Properties

Compound Name(5S,6R,7R,8R)-6-bromo-1-deuterio-5,6,7,8,9-pentahydroxynonan-4-one
PubChem CID162371310
Molecular FormulaC9H17BrO6
Molecular Weight302.14 g/mol
Exact Mass301.03
IUPAC Name(5S,6R,7R,8R)-6-bromo-1-deuterio-5,6,7,8,9-pentahydroxynonan-4-one
SMILES[2H]CCCC(=O)[C@H](O)[C@](O)(Br)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H17BrO6/c1-2-3-5(12)7(14)9(10,16)8(15)6(13)4-11/h6-8,11,13-16H,2-4H2,1H3/t6-,7+,8-,9-/m1/s1/i1D
InChIKeyMSIXGFHZYBSCJR-PVQHYVPOSA-N
XLogP-1.49
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 5-1.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S,6R,7R,8R)-6-bromo-1-deuterio-5,6,7,8,9-pentahydroxynonan-4-one with MolForge

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Related Compounds

(6R)-6-bromo-5,6,7,8,9-pentahydroxynonan-4-one
CID 175187941
(5R,6S,7R,8R)-6-cyclohexyl-5,6,7,8,9-pentahydroxynonan-4-one
CID 174961698
(2R,3R,4S,5R)-14-deuterio-1,2,3,4,5-pentahydroxytetradecan-6-one
CID 141214984
(2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 164775554
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanal
CID 18341048
(5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one
CID 174304395
2,3,4,5,6-pentahydroxy-3-methylhexanoic acid
CID 18957545
(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
CID 20638965
(2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 141156432
(2R,3R,4R,5R)-3-methylhexane-1,2,3,4,5,6-hexol
CID 54330413
4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one
CID 22600717
4,4-dihexyltridecane-1,2,3-triol
CID 87647461

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R,8R)-6-bromo-1-deuterio-5,6,7,8,9-pentahydroxynonan-4-one?
The IUPAC name of (5S,6R,7R,8R)-6-bromo-1-deuterio-5,6,7,8,9-pentahydroxynonan-4-one (CID 162371310) is (5S,6R,7R,8R)-6-bromo-1-deuterio-5,6,7,8,9-pentahydroxynonan-4-one.
What is the SMILES notation for (5S,6R,7R,8R)-6-bromo-1-deuterio-5,6,7,8,9-pentahydroxynonan-4-one?
The canonical SMILES for (5S,6R,7R,8R)-6-bromo-1-deuterio-5,6,7,8,9-pentahydroxynonan-4-one is [2H]CCCC(=O)[C@H](O)[C@](O)(Br)[C@H](O)[C@H](O)CO.
What is the InChIKey of (5S,6R,7R,8R)-6-bromo-1-deuterio-5,6,7,8,9-pentahydroxynonan-4-one?
The InChIKey is MSIXGFHZYBSCJR-PVQHYVPOSA-N. The full InChI is InChI=1S/C9H17BrO6/c1-2-3-5(12)7(14)9(10,16)8(15)6(13)4-11/h6-8,11,13-16H,2-4H2,1H3/t6-,7+,8-,9-/m1/s1/i1D.
What are the key properties of (5S,6R,7R,8R)-6-bromo-1-deuterio-5,6,7,8,9-pentahydroxynonan-4-one?
(5S,6R,7R,8R)-6-bromo-1-deuterio-5,6,7,8,9-pentahydroxynonan-4-one has a molecular weight of 302.14 g/mol, XLogP of -1.49, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R,8R)-6-bromo-1-deuterio-5,6,7,8,9-pentahydroxynonan-4-one is sourced from PubChem (CID 162371310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).