5-methyl-1-[(4-nitrophenyl)methoxy]hexane-1,2,3,4,6-pentol

C14H21NO8 — CID 139313609

IUPAC5-methyl-1-[(4-nitrophenyl)methoxy]hexane-1,2,3,4,6-pentol
SMILESCC(CO)C(O)C(O)C(O)C(O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21NO8/c1-8(6-16)11(17)12(18)13(19)14(20)23-7-9-2-4-10(5-3-9)15(21)22/h2-5,8,11-14,16-20H,6-7H2,1H3
InChIKeyBADZYSUFOIPBGG-UHFFFAOYSA-N
MW331.32 g/mol
LogP-0.86
Rot. Bonds9

About 5-methyl-1-[(4-nitrophenyl)methoxy]hexane-1,2,3,4,6-pentol

5-methyl-1-[(4-nitrophenyl)methoxy]hexane-1,2,3,4,6-pentol (PubChem CID 139313609) has the molecular formula C14H21NO8 and a molecular weight of 331.32 g/mol. Its IUPAC name is 5-methyl-1-[(4-nitrophenyl)methoxy]hexane-1,2,3,4,6-pentol.

Molecular Properties

Compound Name5-methyl-1-[(4-nitrophenyl)methoxy]hexane-1,2,3,4,6-pentol
PubChem CID139313609
Molecular FormulaC14H21NO8
Molecular Weight331.32 g/mol
Exact Mass331.13
IUPAC Name5-methyl-1-[(4-nitrophenyl)methoxy]hexane-1,2,3,4,6-pentol
SMILESCC(CO)C(O)C(O)C(O)C(O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21NO8/c1-8(6-16)11(17)12(18)13(19)14(20)23-7-9-2-4-10(5-3-9)15(21)22/h2-5,8,11-14,16-20H,6-7H2,1H3
InChIKeyBADZYSUFOIPBGG-UHFFFAOYSA-N
XLogP-0.86
TPSA153.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 5-0.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[(4-nitrophenyl)methoxy]-2-phenylethanol
CID 70261241
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol
CID 57032263
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methoxyboronic acid
CID 11116985
(3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one
CID 102383826
(1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol
CID 78933303
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(4-nitrophenyl)methoxy]hexane-1,2,3,4,6-pentol?
The IUPAC name of 5-methyl-1-[(4-nitrophenyl)methoxy]hexane-1,2,3,4,6-pentol (CID 139313609) is 5-methyl-1-[(4-nitrophenyl)methoxy]hexane-1,2,3,4,6-pentol.
What is the SMILES notation for 5-methyl-1-[(4-nitrophenyl)methoxy]hexane-1,2,3,4,6-pentol?
The canonical SMILES for 5-methyl-1-[(4-nitrophenyl)methoxy]hexane-1,2,3,4,6-pentol is CC(CO)C(O)C(O)C(O)C(O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-1-[(4-nitrophenyl)methoxy]hexane-1,2,3,4,6-pentol?
The InChIKey is BADZYSUFOIPBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO8/c1-8(6-16)11(17)12(18)13(19)14(20)23-7-9-2-4-10(5-3-9)15(21)22/h2-5,8,11-14,16-20H,6-7H2,1H3.
What are the key properties of 5-methyl-1-[(4-nitrophenyl)methoxy]hexane-1,2,3,4,6-pentol?
5-methyl-1-[(4-nitrophenyl)methoxy]hexane-1,2,3,4,6-pentol has a molecular weight of 331.32 g/mol, XLogP of -0.86, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(4-nitrophenyl)methoxy]hexane-1,2,3,4,6-pentol is sourced from PubChem (CID 139313609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).