(2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one

C18H36O6 — CID 164775554

IUPAC(2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one
SMILES[2H]CCCCCCCCCCCCC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-14(20)16(22)18(24)17(23)15(21)13-19/h15-19,21-24H,2-13H2,1H3/t15-,16-,17-,18-/m1/s1/i1D
InChIKeyRMCIOPRDYJLIQM-SBHISRMZSA-N
MW349.49 g/mol
LogP1.30
Rot. Bonds17

About (2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one

(2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one (PubChem CID 164775554) has the molecular formula C18H36O6 and a molecular weight of 349.49 g/mol. Its IUPAC name is (2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one.

Molecular Properties

Compound Name(2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one
PubChem CID164775554
Molecular FormulaC18H36O6
Molecular Weight349.49 g/mol
Exact Mass349.26
IUPAC Name(2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one
SMILES[2H]CCCCCCCCCCCCC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-14(20)16(22)18(24)17(23)15(21)13-19/h15-19,21-24H,2-13H2,1H3/t15-,16-,17-,18-/m1/s1/i1D
InChIKeyRMCIOPRDYJLIQM-SBHISRMZSA-N
XLogP1.30
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one with MolForge

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Related Compounds

(2R,3R,4S,5R)-14-deuterio-1,2,3,4,5-pentahydroxytetradecan-6-one
CID 141214984
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,3R,4S,5R)-8-deuterio-1,2,3,4,5-pentahydroxypentadecan-6-one
CID 140874545
(6R,7S,8S,9R)-6,7,8,9,10-pentahydroxydecan-5-one
CID 139765419
oxalonitrile;1,2,3,4,5-pentahydroxyundecan-6-one
CID 175060803
(5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one
CID 141065918
(2R,3S)-1,2,3-trihydroxynonadecan-4-one
CID 129379360

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one?
The IUPAC name of (2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one (CID 164775554) is (2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one.
What is the SMILES notation for (2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one?
The canonical SMILES for (2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one is [2H]CCCCCCCCCCCCC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one?
The InChIKey is RMCIOPRDYJLIQM-SBHISRMZSA-N. The full InChI is InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-14(20)16(22)18(24)17(23)15(21)13-19/h15-19,21-24H,2-13H2,1H3/t15-,16-,17-,18-/m1/s1/i1D.
What are the key properties of (2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one?
(2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one has a molecular weight of 349.49 g/mol, XLogP of 1.30, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-18-deuterio-1,2,3,4,5-pentahydroxyoctadecan-6-one is sourced from PubChem (CID 164775554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).