(4S,6S)-2-methyl-6-(2-nitrocyclohexa-2,4-dien-1-yl)oxyoxan-4-ol

C12H17NO5 — CID 163542775

IUPAC(4S,6S)-2-methyl-6-(2-nitrocyclohexa-2,4-dien-1-yl)oxyoxan-4-ol
SMILESCC1C[C@H](O)C[C@H](OC2CC=CC=C2[N+](=O)[O-])O1
InChIInChI=1S/C12H17NO5/c1-8-6-9(14)7-12(17-8)18-11-5-3-2-4-10(11)13(15)16/h2-4,8-9,11-12,14H,5-7H2,1H3/t8?,9-,11?,12-/m0/s1
InChIKeyFCNMWYCQILXJAN-FUCVQLFNSA-N
MW255.27 g/mol
LogP1.38
Rot. Bonds3

About (4S,6S)-2-methyl-6-(2-nitrocyclohexa-2,4-dien-1-yl)oxyoxan-4-ol

(4S,6S)-2-methyl-6-(2-nitrocyclohexa-2,4-dien-1-yl)oxyoxan-4-ol (PubChem CID 163542775) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (4S,6S)-2-methyl-6-(2-nitrocyclohexa-2,4-dien-1-yl)oxyoxan-4-ol.

Molecular Properties

Compound Name(4S,6S)-2-methyl-6-(2-nitrocyclohexa-2,4-dien-1-yl)oxyoxan-4-ol
PubChem CID163542775
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(4S,6S)-2-methyl-6-(2-nitrocyclohexa-2,4-dien-1-yl)oxyoxan-4-ol
SMILESCC1C[C@H](O)C[C@H](OC2CC=CC=C2[N+](=O)[O-])O1
InChIInChI=1S/C12H17NO5/c1-8-6-9(14)7-12(17-8)18-11-5-3-2-4-10(11)13(15)16/h2-4,8-9,11-12,14H,5-7H2,1H3/t8?,9-,11?,12-/m0/s1
InChIKeyFCNMWYCQILXJAN-FUCVQLFNSA-N
XLogP1.38
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.38
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-nitrocyclohex-2-en-1-yl)oxyoxan-4-ol
CID 142877745
(2R,4S,6S)-2-methyl-6-(2-methylcyclohept-2-en-1-yl)oxyoxan-4-ol
CID 161042767
2-methyl-6-phenylmethoxyoxan-4-ol
CID 162749545
5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline
CID 106752104
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
6-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-2-methyloxane-3,4-diol
CID 163002140
ethyl 2-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]propanoate
CID 101136322
1-methyl-5-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 141352434
5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene
CID 88503459
(3S,6S)-6-[(3R,6S)-3-hydroxy-2,6-dimethyloxan-4-yl]oxy-2-methyloxane-3,4-diol
CID 70898410
(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,4S,6R)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-nitrooxan-3-yl]oxy-2-methyloxane-3,4-diol
CID 100940842
(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

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-2-methyl-6-(2-nitrocyclohexa-2,4-dien-1-yl)oxyoxan-4-ol?
The IUPAC name of (4S,6S)-2-methyl-6-(2-nitrocyclohexa-2,4-dien-1-yl)oxyoxan-4-ol (CID 163542775) is (4S,6S)-2-methyl-6-(2-nitrocyclohexa-2,4-dien-1-yl)oxyoxan-4-ol.
What is the SMILES notation for (4S,6S)-2-methyl-6-(2-nitrocyclohexa-2,4-dien-1-yl)oxyoxan-4-ol?
The canonical SMILES for (4S,6S)-2-methyl-6-(2-nitrocyclohexa-2,4-dien-1-yl)oxyoxan-4-ol is CC1C[C@H](O)C[C@H](OC2CC=CC=C2[N+](=O)[O-])O1.
What is the InChIKey of (4S,6S)-2-methyl-6-(2-nitrocyclohexa-2,4-dien-1-yl)oxyoxan-4-ol?
The InChIKey is FCNMWYCQILXJAN-FUCVQLFNSA-N. The full InChI is InChI=1S/C12H17NO5/c1-8-6-9(14)7-12(17-8)18-11-5-3-2-4-10(11)13(15)16/h2-4,8-9,11-12,14H,5-7H2,1H3/t8?,9-,11?,12-/m0/s1.
What are the key properties of (4S,6S)-2-methyl-6-(2-nitrocyclohexa-2,4-dien-1-yl)oxyoxan-4-ol?
(4S,6S)-2-methyl-6-(2-nitrocyclohexa-2,4-dien-1-yl)oxyoxan-4-ol has a molecular weight of 255.27 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-2-methyl-6-(2-nitrocyclohexa-2,4-dien-1-yl)oxyoxan-4-ol is sourced from PubChem (CID 163542775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).