(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one

C13H26O6 — CID 87273636

IUPAC(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one
SMILESCCCCCCCC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H26O6/c1-2-3-4-5-6-7-9(15)11(17)13(19)12(18)10(16)8-14/h10-14,16-19H,2-8H2,1H3/t10-,11-,12-,13-/m1/s1
InChIKeyNYJSCSXPTKLQCO-FDYHWXHSSA-N
MW278.34 g/mol
LogP-0.65
Rot. Bonds11

About (2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one

(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one (PubChem CID 87273636) has the molecular formula C13H26O6 and a molecular weight of 278.34 g/mol. Its IUPAC name is (2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one.

Molecular Properties

Compound Name(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one
PubChem CID87273636
Molecular FormulaC13H26O6
Molecular Weight278.34 g/mol
Exact Mass278.17
IUPAC Name(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one
SMILESCCCCCCCC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H26O6/c1-2-3-4-5-6-7-9(15)11(17)13(19)12(18)10(16)8-14/h10-14,16-19H,2-8H2,1H3/t10-,11-,12-,13-/m1/s1
InChIKeyNYJSCSXPTKLQCO-FDYHWXHSSA-N
XLogP-0.65
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 5-0.65
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

1,2,3,4,5-pentahydroxytetracosan-6-one
CID 174434517
(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
(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
(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
(5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one
CID 141065918
(3S)-1,2,3-trihydroxynonadecan-4-one
CID 87183242
(2R,3R)-1,2,3-trihydroxynonadecan-4-one
CID 129379361

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one?
The IUPAC name of (2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one (CID 87273636) is (2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one.
What is the SMILES notation for (2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one?
The canonical SMILES for (2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one is CCCCCCCC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one?
The InChIKey is NYJSCSXPTKLQCO-FDYHWXHSSA-N. The full InChI is InChI=1S/C13H26O6/c1-2-3-4-5-6-7-9(15)11(17)13(19)12(18)10(16)8-14/h10-14,16-19H,2-8H2,1H3/t10-,11-,12-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one?
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one has a molecular weight of 278.34 g/mol, XLogP of -0.65, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one is sourced from PubChem (CID 87273636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).