(2R,4S,6S)-2-methyl-6-(2-nitrocyclohex-2-en-1-yl)oxyoxan-4-ol

C12H19NO5 — CID 142877745

IUPAC(2R,4S,6S)-2-methyl-6-(2-nitrocyclohex-2-en-1-yl)oxyoxan-4-ol
SMILESC[C@@H]1C[C@H](O)C[C@H](OC2CCCC=C2[N+](=O)[O-])O1
InChIInChI=1S/C12H19NO5/c1-8-6-9(14)7-12(17-8)18-11-5-3-2-4-10(11)13(15)16/h4,8-9,11-12,14H,2-3,5-7H2,1H3/t8-,9+,11?,12+/m1/s1
InChIKeyANRLNYVGSBKDRZ-IGYALAGJSA-N
MW257.29 g/mol
LogP1.60
Rot. Bonds3

About (2R,4S,6S)-2-methyl-6-(2-nitrocyclohex-2-en-1-yl)oxyoxan-4-ol

(2R,4S,6S)-2-methyl-6-(2-nitrocyclohex-2-en-1-yl)oxyoxan-4-ol (PubChem CID 142877745) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (2R,4S,6S)-2-methyl-6-(2-nitrocyclohex-2-en-1-yl)oxyoxan-4-ol.

Molecular Properties

Compound Name(2R,4S,6S)-2-methyl-6-(2-nitrocyclohex-2-en-1-yl)oxyoxan-4-ol
PubChem CID142877745
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(2R,4S,6S)-2-methyl-6-(2-nitrocyclohex-2-en-1-yl)oxyoxan-4-ol
SMILESC[C@@H]1C[C@H](O)C[C@H](OC2CCCC=C2[N+](=O)[O-])O1
InChIInChI=1S/C12H19NO5/c1-8-6-9(14)7-12(17-8)18-11-5-3-2-4-10(11)13(15)16/h4,8-9,11-12,14H,2-3,5-7H2,1H3/t8-,9+,11?,12+/m1/s1
InChIKeyANRLNYVGSBKDRZ-IGYALAGJSA-N
XLogP1.60
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S,6S)-2-methyl-6-(2-methylcyclohept-2-en-1-yl)oxyoxan-4-ol
CID 161042767
(4S,6S)-2-methyl-6-(2-nitrocyclohexa-2,4-dien-1-yl)oxyoxan-4-ol
CID 163542775
6-(methoxymethoxy)-1-nitrocyclohexene
CID 542393
2-methyl-6-phenylmethoxyoxan-4-ol
CID 162749545
(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate
CID 135072064
(2R,3S,4R,6R)-2-[(3R,5S)-5-[(2R,4R,6R)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-nitrooxan-4-ol
CID 129103507
(4-nitro-3,6-dihydro-2H-pyran-3-yl) acetate
CID 14663810
[(2Z)-2-bromocyclonon-2-en-1-yl] nitrate
CID 131855959
5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline
CID 106752104
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
(3-methylcyclohexyl) 2-nitrobenzoate
CID 78830062
(3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 115549075

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6S)-2-methyl-6-(2-nitrocyclohex-2-en-1-yl)oxyoxan-4-ol?
The IUPAC name of (2R,4S,6S)-2-methyl-6-(2-nitrocyclohex-2-en-1-yl)oxyoxan-4-ol (CID 142877745) is (2R,4S,6S)-2-methyl-6-(2-nitrocyclohex-2-en-1-yl)oxyoxan-4-ol.
What is the SMILES notation for (2R,4S,6S)-2-methyl-6-(2-nitrocyclohex-2-en-1-yl)oxyoxan-4-ol?
The canonical SMILES for (2R,4S,6S)-2-methyl-6-(2-nitrocyclohex-2-en-1-yl)oxyoxan-4-ol is C[C@@H]1C[C@H](O)C[C@H](OC2CCCC=C2[N+](=O)[O-])O1.
What is the InChIKey of (2R,4S,6S)-2-methyl-6-(2-nitrocyclohex-2-en-1-yl)oxyoxan-4-ol?
The InChIKey is ANRLNYVGSBKDRZ-IGYALAGJSA-N. The full InChI is InChI=1S/C12H19NO5/c1-8-6-9(14)7-12(17-8)18-11-5-3-2-4-10(11)13(15)16/h4,8-9,11-12,14H,2-3,5-7H2,1H3/t8-,9+,11?,12+/m1/s1.
What are the key properties of (2R,4S,6S)-2-methyl-6-(2-nitrocyclohex-2-en-1-yl)oxyoxan-4-ol?
(2R,4S,6S)-2-methyl-6-(2-nitrocyclohex-2-en-1-yl)oxyoxan-4-ol has a molecular weight of 257.29 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6S)-2-methyl-6-(2-nitrocyclohex-2-en-1-yl)oxyoxan-4-ol is sourced from PubChem (CID 142877745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).