[(E)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] 4-nitrobenzoate

C22H29NO6 — CID 135006202

IUPAC[(E)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] 4-nitrobenzoate
SMILESC/C(=C\COC(=O)c1ccc([N+](=O)[O-])cc1)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C
InChIInChI=1S/C22H29NO6/c1-15(5-10-19-22(4,29-19)13-11-18-21(2,3)28-18)12-14-27-20(24)16-6-8-17(9-7-16)23(25)26/h6-9,12,18-19H,5,10-11,13-14H2,1-4H3/b15-12+/t18-,19-,22-/m1/s1
InChIKeyVXCWSHFPDABFGM-VXIMBHDSSA-N
MW403.48 g/mol
LogP4.59
Rot. Bonds10

About [(E)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] 4-nitrobenzoate

[(E)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] 4-nitrobenzoate (PubChem CID 135006202) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is [(E)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(E)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] 4-nitrobenzoate
PubChem CID135006202
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name[(E)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] 4-nitrobenzoate
SMILESC/C(=C\COC(=O)c1ccc([N+](=O)[O-])cc1)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C
InChIInChI=1S/C22H29NO6/c1-15(5-10-19-22(4,29-19)13-11-18-21(2,3)28-18)12-14-27-20(24)16-6-8-17(9-7-16)23(25)26/h6-9,12,18-19H,5,10-11,13-14H2,1-4H3/b15-12+/t18-,19-,22-/m1/s1
InChIKeyVXCWSHFPDABFGM-VXIMBHDSSA-N
XLogP4.59
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] 4-nitrobenzoate?
The IUPAC name of [(E)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] 4-nitrobenzoate (CID 135006202) is [(E)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] 4-nitrobenzoate.
What is the SMILES notation for [(E)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] 4-nitrobenzoate?
The canonical SMILES for [(E)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] 4-nitrobenzoate is C/C(=C\COC(=O)c1ccc([N+](=O)[O-])cc1)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C.
What is the InChIKey of [(E)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] 4-nitrobenzoate?
The InChIKey is VXCWSHFPDABFGM-VXIMBHDSSA-N. The full InChI is InChI=1S/C22H29NO6/c1-15(5-10-19-22(4,29-19)13-11-18-21(2,3)28-18)12-14-27-20(24)16-6-8-17(9-7-16)23(25)26/h6-9,12,18-19H,5,10-11,13-14H2,1-4H3/b15-12+/t18-,19-,22-/m1/s1.
What are the key properties of [(E)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] 4-nitrobenzoate?
[(E)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] 4-nitrobenzoate has a molecular weight of 403.48 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] 4-nitrobenzoate is sourced from PubChem (CID 135006202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).