(2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol

C26H40O3 — CID 45257846

IUPAC(2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol
SMILESCCCCCCCCC/C(C)=C/CC/C=C/[C@H]1O[C@@H](c2ccccc2)OC[C@H]1O
InChIInChI=1S/C26H40O3/c1-3-4-5-6-7-8-11-16-22(2)17-12-9-15-20-25-24(27)21-28-26(29-25)23-18-13-10-14-19-23/h10,13-15,17-20,24-27H,3-9,11-12,16,21H2,1-2H3/b20-15+,22-17+/t24-,25-,26+/m1/s1
InChIKeyXSMCBHFKHCIEIX-VORQFKDFSA-N
MW400.60 g/mol
LogP6.88
Rot. Bonds13

About (2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol

(2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol (PubChem CID 45257846) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is (2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol
PubChem CID45257846
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Name(2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol
SMILESCCCCCCCCC/C(C)=C/CC/C=C/[C@H]1O[C@@H](c2ccccc2)OC[C@H]1O
InChIInChI=1S/C26H40O3/c1-3-4-5-6-7-8-11-16-22(2)17-12-9-15-20-25-24(27)21-28-26(29-25)23-18-13-10-14-19-23/h10,13-15,17-20,24-27H,3-9,11-12,16,21H2,1-2H3/b20-15+,22-17+/t24-,25-,26+/m1/s1
InChIKeyXSMCBHFKHCIEIX-VORQFKDFSA-N
XLogP6.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol with MolForge

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Launch Full Analysis

Related Compounds

4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid
CID 71336233
(E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid
CID 70003261
(4R,5S)-2,2-dimethyl-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-1,3-dioxan-5-amine
CID 11110925
4-hexyl-2-phenyl-1,3-dioxolane
CID 13289082
(4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 102020103
4-(dodecoxymethyl)-2-phenyl-1,3-dioxolane
CID 70507208
5-decoxy-2-phenyl-1,3-dioxane
CID 15077847
N-[(2R,4aR,6R,7R,8R,8aS)-6-[(E)-dec-2-enoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 57343290
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol?
The IUPAC name of (2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol (CID 45257846) is (2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol.
What is the SMILES notation for (2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol?
The canonical SMILES for (2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol is CCCCCCCCC/C(C)=C/CC/C=C/[C@H]1O[C@@H](c2ccccc2)OC[C@H]1O.
What is the InChIKey of (2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol?
The InChIKey is XSMCBHFKHCIEIX-VORQFKDFSA-N. The full InChI is InChI=1S/C26H40O3/c1-3-4-5-6-7-8-11-16-22(2)17-12-9-15-20-25-24(27)21-28-26(29-25)23-18-13-10-14-19-23/h10,13-15,17-20,24-27H,3-9,11-12,16,21H2,1-2H3/b20-15+,22-17+/t24-,25-,26+/m1/s1.
What are the key properties of (2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol?
(2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol has a molecular weight of 400.60 g/mol, XLogP of 6.88, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-4-[(1E,5E)-6-methylpentadeca-1,5-dienyl]-2-phenyl-1,3-dioxan-5-ol is sourced from PubChem (CID 45257846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).