(2R)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-nitropentan-2-ol

C18H29NO6 — CID 130384639

IUPAC(2R)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-nitropentan-2-ol
SMILESCOCCCOc1cc(CC(C(C)C)[C@@H](O)C[N+](=O)[O-])ccc1OC
InChIInChI=1S/C18H29NO6/c1-13(2)15(16(20)12-19(21)22)10-14-6-7-17(24-4)18(11-14)25-9-5-8-23-3/h6-7,11,13,15-16,20H,5,8-10,12H2,1-4H3/t15?,16-/m0/s1
InChIKeyWABGPSYEDVUNNI-LYKKTTPLSA-N
MW355.43 g/mol
LogP2.56
Rot. Bonds12

About (2R)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-nitropentan-2-ol

(2R)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-nitropentan-2-ol (PubChem CID 130384639) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is (2R)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-nitropentan-2-ol.

Molecular Properties

Compound Name(2R)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-nitropentan-2-ol
PubChem CID130384639
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Name(2R)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-nitropentan-2-ol
SMILESCOCCCOc1cc(CC(C(C)C)[C@@H](O)C[N+](=O)[O-])ccc1OC
InChIInChI=1S/C18H29NO6/c1-13(2)15(16(20)12-19(21)22)10-14-6-7-17(24-4)18(11-14)25-9-5-8-23-3/h6-7,11,13,15-16,20H,5,8-10,12H2,1-4H3/t15?,16-/m0/s1
InChIKeyWABGPSYEDVUNNI-LYKKTTPLSA-N
XLogP2.56
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene
CID 11325823
[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-[(2-methyl-2-nitrooxypropanoyl)amino]heptan-3-yl]carbamic acid
CID 68895046
ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate
CID 145356356
2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid
CID 141171503
[1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea
CID 123390795
(4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 69124922
7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 123378037
[(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
CID 68773291
4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 143806313
(3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one
CID 143289312
(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(3-methylpentan-3-ylamino)heptan-2-ol
CID 160695275
(1S,2S,5S)-1-amino-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-morpholin-4-ylheptan-2-ol
CID 159205466

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-nitropentan-2-ol?
The IUPAC name of (2R)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-nitropentan-2-ol (CID 130384639) is (2R)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-nitropentan-2-ol.
What is the SMILES notation for (2R)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-nitropentan-2-ol?
The canonical SMILES for (2R)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-nitropentan-2-ol is COCCCOc1cc(CC(C(C)C)[C@@H](O)C[N+](=O)[O-])ccc1OC.
What is the InChIKey of (2R)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-nitropentan-2-ol?
The InChIKey is WABGPSYEDVUNNI-LYKKTTPLSA-N. The full InChI is InChI=1S/C18H29NO6/c1-13(2)15(16(20)12-19(21)22)10-14-6-7-17(24-4)18(11-14)25-9-5-8-23-3/h6-7,11,13,15-16,20H,5,8-10,12H2,1-4H3/t15?,16-/m0/s1.
What are the key properties of (2R)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-nitropentan-2-ol?
(2R)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-nitropentan-2-ol has a molecular weight of 355.43 g/mol, XLogP of 2.56, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-nitropentan-2-ol is sourced from PubChem (CID 130384639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).