(2S,3S,4R,6S)-4-chloro-3-(chloromethyl)-6-ethyl-2-(4-nitrophenyl)oxane

C14H17Cl2NO3 — CID 177474556

IUPAC(2S,3S,4R,6S)-4-chloro-3-(chloromethyl)-6-ethyl-2-(4-nitrophenyl)oxane
SMILESCC[C@H]1C[C@@H](Cl)[C@H](CCl)[C@@H](c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C14H17Cl2NO3/c1-2-11-7-13(16)12(8-15)14(20-11)9-3-5-10(6-4-9)17(18)19/h3-6,11-14H,2,7-8H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyPVBSCINMQVDQKP-IGQOVBAYSA-N
MW318.20 g/mol
LogP4.30
Rot. Bonds4

About (2S,3S,4R,6S)-4-chloro-3-(chloromethyl)-6-ethyl-2-(4-nitrophenyl)oxane

(2S,3S,4R,6S)-4-chloro-3-(chloromethyl)-6-ethyl-2-(4-nitrophenyl)oxane (PubChem CID 177474556) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is (2S,3S,4R,6S)-4-chloro-3-(chloromethyl)-6-ethyl-2-(4-nitrophenyl)oxane.

Molecular Properties

Compound Name(2S,3S,4R,6S)-4-chloro-3-(chloromethyl)-6-ethyl-2-(4-nitrophenyl)oxane
PubChem CID177474556
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name(2S,3S,4R,6S)-4-chloro-3-(chloromethyl)-6-ethyl-2-(4-nitrophenyl)oxane
SMILESCC[C@H]1C[C@@H](Cl)[C@H](CCl)[C@@H](c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C14H17Cl2NO3/c1-2-11-7-13(16)12(8-15)14(20-11)9-3-5-10(6-4-9)17(18)19/h3-6,11-14H,2,7-8H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyPVBSCINMQVDQKP-IGQOVBAYSA-N
XLogP4.30
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

(4S,6S)-4-ethyl-6-(4-nitrophenyl)-2-phenyl-1,3,2-dioxaborinane
CID 11001424
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
CID 15678237
1-[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]ethanone
CID 24987776
2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane
CID 23416862
2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 81416095
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
(1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 56838601
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6S)-4-chloro-3-(chloromethyl)-6-ethyl-2-(4-nitrophenyl)oxane?
The IUPAC name of (2S,3S,4R,6S)-4-chloro-3-(chloromethyl)-6-ethyl-2-(4-nitrophenyl)oxane (CID 177474556) is (2S,3S,4R,6S)-4-chloro-3-(chloromethyl)-6-ethyl-2-(4-nitrophenyl)oxane.
What is the SMILES notation for (2S,3S,4R,6S)-4-chloro-3-(chloromethyl)-6-ethyl-2-(4-nitrophenyl)oxane?
The canonical SMILES for (2S,3S,4R,6S)-4-chloro-3-(chloromethyl)-6-ethyl-2-(4-nitrophenyl)oxane is CC[C@H]1C[C@@H](Cl)[C@H](CCl)[C@@H](c2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of (2S,3S,4R,6S)-4-chloro-3-(chloromethyl)-6-ethyl-2-(4-nitrophenyl)oxane?
The InChIKey is PVBSCINMQVDQKP-IGQOVBAYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-2-11-7-13(16)12(8-15)14(20-11)9-3-5-10(6-4-9)17(18)19/h3-6,11-14H,2,7-8H2,1H3/t11-,12-,13+,14+/m0/s1.
What are the key properties of (2S,3S,4R,6S)-4-chloro-3-(chloromethyl)-6-ethyl-2-(4-nitrophenyl)oxane?
(2S,3S,4R,6S)-4-chloro-3-(chloromethyl)-6-ethyl-2-(4-nitrophenyl)oxane has a molecular weight of 318.20 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6S)-4-chloro-3-(chloromethyl)-6-ethyl-2-(4-nitrophenyl)oxane is sourced from PubChem (CID 177474556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).