[(2S,3S)-3-methyl-2-phenylmethoxyhex-5-en-3-yl] 3,5-dinitrobenzoate

C42H44N4O14 — CID 139050786

IUPAC[(2S,3S)-3-methyl-2-phenylmethoxyhex-5-en-3-yl] 3,5-dinitrobenzoate
SMILESC=CC[C@](C)(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H](C)OCc1ccccc1.C=CC[C@](C)(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H](C)OCc1ccccc1
InChIInChI=1S/2C21H22N2O7/c2*1-4-10-21(3,15(2)29-14-16-8-6-5-7-9-16)30-20(24)17-11-18(22(25)26)13-19(12-17)23(27)28/h2*4-9,11-13,15H,1,10,14H2,2-3H3/t2*15-,21-/m00/s1
InChIKeyGMSIWGYTHOUPFU-RRISAKKPSA-N
MW828.83 g/mol
LogP9.20
Rot. Bonds20

About [(2S,3S)-3-methyl-2-phenylmethoxyhex-5-en-3-yl] 3,5-dinitrobenzoate

[(2S,3S)-3-methyl-2-phenylmethoxyhex-5-en-3-yl] 3,5-dinitrobenzoate (PubChem CID 139050786) has the molecular formula C42H44N4O14 and a molecular weight of 828.83 g/mol. Its IUPAC name is [(2S,3S)-3-methyl-2-phenylmethoxyhex-5-en-3-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(2S,3S)-3-methyl-2-phenylmethoxyhex-5-en-3-yl] 3,5-dinitrobenzoate
PubChem CID139050786
Molecular FormulaC42H44N4O14
Molecular Weight828.83 g/mol
Exact Mass828.29
IUPAC Name[(2S,3S)-3-methyl-2-phenylmethoxyhex-5-en-3-yl] 3,5-dinitrobenzoate
SMILESC=CC[C@](C)(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H](C)OCc1ccccc1.C=CC[C@](C)(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H](C)OCc1ccccc1
InChIInChI=1S/2C21H22N2O7/c2*1-4-10-21(3,15(2)29-14-16-8-6-5-7-9-16)30-20(24)17-11-18(22(25)26)13-19(12-17)23(27)28/h2*4-9,11-13,15H,1,10,14H2,2-3H3/t2*15-,21-/m00/s1
InChIKeyGMSIWGYTHOUPFU-RRISAKKPSA-N
XLogP9.20
TPSA243.62 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.83
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-methyl-2-phenylmethoxyhex-5-en-3-yl] 3,5-dinitrobenzoate?
The IUPAC name of [(2S,3S)-3-methyl-2-phenylmethoxyhex-5-en-3-yl] 3,5-dinitrobenzoate (CID 139050786) is [(2S,3S)-3-methyl-2-phenylmethoxyhex-5-en-3-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(2S,3S)-3-methyl-2-phenylmethoxyhex-5-en-3-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [(2S,3S)-3-methyl-2-phenylmethoxyhex-5-en-3-yl] 3,5-dinitrobenzoate is C=CC[C@](C)(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H](C)OCc1ccccc1.C=CC[C@](C)(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H](C)OCc1ccccc1.
What is the InChIKey of [(2S,3S)-3-methyl-2-phenylmethoxyhex-5-en-3-yl] 3,5-dinitrobenzoate?
The InChIKey is GMSIWGYTHOUPFU-RRISAKKPSA-N. The full InChI is InChI=1S/2C21H22N2O7/c2*1-4-10-21(3,15(2)29-14-16-8-6-5-7-9-16)30-20(24)17-11-18(22(25)26)13-19(12-17)23(27)28/h2*4-9,11-13,15H,1,10,14H2,2-3H3/t2*15-,21-/m00/s1.
What are the key properties of [(2S,3S)-3-methyl-2-phenylmethoxyhex-5-en-3-yl] 3,5-dinitrobenzoate?
[(2S,3S)-3-methyl-2-phenylmethoxyhex-5-en-3-yl] 3,5-dinitrobenzoate has a molecular weight of 828.83 g/mol, XLogP of 9.20, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-methyl-2-phenylmethoxyhex-5-en-3-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 139050786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).