[(3S,5S)-3-nitro-5-(4-octylphenyl)oxolan-3-yl]methanol

C19H29NO4 — CID 124562659

IUPAC[(3S,5S)-3-nitro-5-(4-octylphenyl)oxolan-3-yl]methanol
SMILESCCCCCCCCc1ccc([C@@H]2C[C@@](CO)([N+](=O)[O-])CO2)cc1
InChIInChI=1S/C19H29NO4/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)18-13-19(14-21,15-24-18)20(22)23/h9-12,18,21H,2-8,13-15H2,1H3/t18-,19-/m0/s1
InChIKeyDUEUPXLTBJDURH-OALUTQOASA-N
MW335.44 g/mol
LogP4.06
Rot. Bonds10

About [(3S,5S)-3-nitro-5-(4-octylphenyl)oxolan-3-yl]methanol

[(3S,5S)-3-nitro-5-(4-octylphenyl)oxolan-3-yl]methanol (PubChem CID 124562659) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is [(3S,5S)-3-nitro-5-(4-octylphenyl)oxolan-3-yl]methanol.

Molecular Properties

Compound Name[(3S,5S)-3-nitro-5-(4-octylphenyl)oxolan-3-yl]methanol
PubChem CID124562659
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name[(3S,5S)-3-nitro-5-(4-octylphenyl)oxolan-3-yl]methanol
SMILESCCCCCCCCc1ccc([C@@H]2C[C@@](CO)([N+](=O)[O-])CO2)cc1
InChIInChI=1S/C19H29NO4/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)18-13-19(14-21,15-24-18)20(22)23/h9-12,18,21H,2-8,13-15H2,1H3/t18-,19-/m0/s1
InChIKeyDUEUPXLTBJDURH-OALUTQOASA-N
XLogP4.06
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane
CID 56968060
3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 139895760
[(3S)-1-amino-3-(4-octylphenyl)cyclopentyl]methanol
CID 25009740
[1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid
CID 11995898
[1-amino-3-(4-octylphenyl)cyclohexyl]methanol
CID 68937152
2-(4-heptylphenyl)-5-hexyloxane
CID 21247717
5-heptyl-2-(4-heptylphenyl)oxane
CID 21247546
[(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid
CID 68939894
3-butyl-6-(4-hexylphenyl)oxan-2-one
CID 21247946
3-octyl-6-(4-pentylphenyl)oxan-2-one
CID 21247527
(4-octylphenyl)-phenyliodanium
CID 16696664
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3-nitro-5-(4-octylphenyl)oxolan-3-yl]methanol?
The IUPAC name of [(3S,5S)-3-nitro-5-(4-octylphenyl)oxolan-3-yl]methanol (CID 124562659) is [(3S,5S)-3-nitro-5-(4-octylphenyl)oxolan-3-yl]methanol.
What is the SMILES notation for [(3S,5S)-3-nitro-5-(4-octylphenyl)oxolan-3-yl]methanol?
The canonical SMILES for [(3S,5S)-3-nitro-5-(4-octylphenyl)oxolan-3-yl]methanol is CCCCCCCCc1ccc([C@@H]2C[C@@](CO)([N+](=O)[O-])CO2)cc1.
What is the InChIKey of [(3S,5S)-3-nitro-5-(4-octylphenyl)oxolan-3-yl]methanol?
The InChIKey is DUEUPXLTBJDURH-OALUTQOASA-N. The full InChI is InChI=1S/C19H29NO4/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)18-13-19(14-21,15-24-18)20(22)23/h9-12,18,21H,2-8,13-15H2,1H3/t18-,19-/m0/s1.
What are the key properties of [(3S,5S)-3-nitro-5-(4-octylphenyl)oxolan-3-yl]methanol?
[(3S,5S)-3-nitro-5-(4-octylphenyl)oxolan-3-yl]methanol has a molecular weight of 335.44 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3-nitro-5-(4-octylphenyl)oxolan-3-yl]methanol is sourced from PubChem (CID 124562659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).