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

C20H40O6 — CID 18648081

IUPAC(2R,3R,4S,5R)-7-hexyl-1,2,3,4,5-pentahydroxytetradecan-6-one
SMILESCCCCCCCC(CCCCCC)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C20H40O6/c1-3-5-7-9-11-13-15(12-10-8-6-4-2)17(23)19(25)20(26)18(24)16(22)14-21/h15-16,18-22,24-26H,3-14H2,1-2H3/t15?,16-,18-,19+,20+/m1/s1
InChIKeyUFNGLXPVJQUJQA-QYLRRXNNSA-N
MW376.53 g/mol
LogP1.94
Rot. Bonds17

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

(2R,3R,4S,5R)-7-hexyl-1,2,3,4,5-pentahydroxytetradecan-6-one (PubChem CID 18648081) has the molecular formula C20H40O6 and a molecular weight of 376.53 g/mol. Its IUPAC name is (2R,3R,4S,5R)-7-hexyl-1,2,3,4,5-pentahydroxytetradecan-6-one.

Molecular Properties

Compound Name(2R,3R,4S,5R)-7-hexyl-1,2,3,4,5-pentahydroxytetradecan-6-one
PubChem CID18648081
Molecular FormulaC20H40O6
Molecular Weight376.53 g/mol
Exact Mass376.28
IUPAC Name(2R,3R,4S,5R)-7-hexyl-1,2,3,4,5-pentahydroxytetradecan-6-one
SMILESCCCCCCCC(CCCCCC)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C20H40O6/c1-3-5-7-9-11-13-15(12-10-8-6-4-2)17(23)19(25)20(26)18(24)16(22)14-21/h15-16,18-22,24-26H,3-14H2,1-2H3/t15?,16-,18-,19+,20+/m1/s1
InChIKeyUFNGLXPVJQUJQA-QYLRRXNNSA-N
XLogP1.94
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-7-hexyl-1,2,3,4,5-pentahydroxytetradecan-6-one?
The IUPAC name of (2R,3R,4S,5R)-7-hexyl-1,2,3,4,5-pentahydroxytetradecan-6-one (CID 18648081) is (2R,3R,4S,5R)-7-hexyl-1,2,3,4,5-pentahydroxytetradecan-6-one.
What is the SMILES notation for (2R,3R,4S,5R)-7-hexyl-1,2,3,4,5-pentahydroxytetradecan-6-one?
The canonical SMILES for (2R,3R,4S,5R)-7-hexyl-1,2,3,4,5-pentahydroxytetradecan-6-one is CCCCCCCC(CCCCCC)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,5R)-7-hexyl-1,2,3,4,5-pentahydroxytetradecan-6-one?
The InChIKey is UFNGLXPVJQUJQA-QYLRRXNNSA-N. The full InChI is InChI=1S/C20H40O6/c1-3-5-7-9-11-13-15(12-10-8-6-4-2)17(23)19(25)20(26)18(24)16(22)14-21/h15-16,18-22,24-26H,3-14H2,1-2H3/t15?,16-,18-,19+,20+/m1/s1.
What are the key properties of (2R,3R,4S,5R)-7-hexyl-1,2,3,4,5-pentahydroxytetradecan-6-one?
(2R,3R,4S,5R)-7-hexyl-1,2,3,4,5-pentahydroxytetradecan-6-one has a molecular weight of 376.53 g/mol, XLogP of 1.94, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-7-hexyl-1,2,3,4,5-pentahydroxytetradecan-6-one is sourced from PubChem (CID 18648081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).