(2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one

C15H30O7 — CID 175836941

IUPAC(2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one
SMILESCCCCCCCCC(=O)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H30O7/c1-2-3-4-5-6-7-8-10(17)12(19)14(21)15(22)13(20)11(18)9-16/h11-16,18-22H,2-9H2,1H3/t11-,12?,13-,14+,15+/m1/s1
InChIKeyPERUQBJETFDRKD-OIYCOIKZSA-N
MW322.40 g/mol
LogP-0.90
Rot. Bonds13

About (2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one

(2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one (PubChem CID 175836941) has the molecular formula C15H30O7 and a molecular weight of 322.40 g/mol. Its IUPAC name is (2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one.

Molecular Properties

Compound Name(2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one
PubChem CID175836941
Molecular FormulaC15H30O7
Molecular Weight322.40 g/mol
Exact Mass322.20
IUPAC Name(2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one
SMILESCCCCCCCCC(=O)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H30O7/c1-2-3-4-5-6-7-8-10(17)12(19)14(21)15(22)13(20)11(18)9-16/h11-16,18-22H,2-9H2,1H3/t11-,12?,13-,14+,15+/m1/s1
InChIKeyPERUQBJETFDRKD-OIYCOIKZSA-N
XLogP-0.90
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.40
LogP ≤ 5-0.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one with MolForge

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Related Compounds

(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxytetracosan-7-one
CID 141256889
(2R,3S,4S,5R)-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 118678688
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
(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,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one?
The IUPAC name of (2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one (CID 175836941) is (2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one.
What is the SMILES notation for (2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one?
The canonical SMILES for (2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one is CCCCCCCCC(=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)-1,2,3,4,5,6-hexahydroxypentadecan-7-one?
The InChIKey is PERUQBJETFDRKD-OIYCOIKZSA-N. The full InChI is InChI=1S/C15H30O7/c1-2-3-4-5-6-7-8-10(17)12(19)14(21)15(22)13(20)11(18)9-16/h11-16,18-22H,2-9H2,1H3/t11-,12?,13-,14+,15+/m1/s1.
What are the key properties of (2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one?
(2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one has a molecular weight of 322.40 g/mol, XLogP of -0.90, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one is sourced from PubChem (CID 175836941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).