(2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal

C18H36O7 — CID 91240713

IUPAC(2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal
SMILESO=C[C@@](O)(CCCCCCCCCCCCO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H36O7/c19-12-10-8-6-4-2-1-3-5-7-9-11-18(25,14-21)17(24)16(23)15(22)13-20/h14-17,19-20,22-25H,1-13H2/t15-,16-,17+,18+/m1/s1
InChIKeyDZGGCOOUQQQLAQ-BDXSIMOUSA-N
MW364.48 g/mol
LogP0.27
Rot. Bonds17

About (2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal

(2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal (PubChem CID 91240713) has the molecular formula C18H36O7 and a molecular weight of 364.48 g/mol. Its IUPAC name is (2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal.

Molecular Properties

Compound Name(2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal
PubChem CID91240713
Molecular FormulaC18H36O7
Molecular Weight364.48 g/mol
Exact Mass364.25
IUPAC Name(2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal
SMILESO=C[C@@](O)(CCCCCCCCCCCCO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H36O7/c19-12-10-8-6-4-2-1-3-5-7-9-11-18(25,14-21)17(24)16(23)15(22)13-20/h14-17,19-20,22-25H,1-13H2/t15-,16-,17+,18+/m1/s1
InChIKeyDZGGCOOUQQQLAQ-BDXSIMOUSA-N
XLogP0.27
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.48
LogP ≤ 50.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid
CID 172715343
(2S)-2-amino-2,3,4,5,6-pentahydroxyhexanal
CID 135374199
bis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol
CID 134284042
(3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide
CID 21018811
(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid
CID 123720065
(3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal
CID 150619072
(10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one
CID 87516327
(2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one
CID 175982160
N-acetyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]acetamide
CID 141249710
(2R,3S,4S,5R)-2-azido-2,3,4,5,6-pentahydroxyhexanal
CID 54021063
2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]guanidine;hydrochloride
CID 141125342
hexane-1,2,3,4,5,6-hexol;octacosan-1-ol
CID 174529828

Frequently Asked Questions

What is the IUPAC name of (2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal?
The IUPAC name of (2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal (CID 91240713) is (2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal.
What is the SMILES notation for (2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal?
The canonical SMILES for (2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal is O=C[C@@](O)(CCCCCCCCCCCCO)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal?
The InChIKey is DZGGCOOUQQQLAQ-BDXSIMOUSA-N. The full InChI is InChI=1S/C18H36O7/c19-12-10-8-6-4-2-1-3-5-7-9-11-18(25,14-21)17(24)16(23)15(22)13-20/h14-17,19-20,22-25H,1-13H2/t15-,16-,17+,18+/m1/s1.
What are the key properties of (2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal?
(2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal has a molecular weight of 364.48 g/mol, XLogP of 0.27, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal is sourced from PubChem (CID 91240713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).