[(1R,3S,6S)-6-hydroxy-3-iodo-2,2,6-trimethylcyclohexyl]methyl 3,5-dinitrobenzoate

C17H21IN2O7 — CID 138965588

IUPAC[(1R,3S,6S)-6-hydroxy-3-iodo-2,2,6-trimethylcyclohexyl]methyl 3,5-dinitrobenzoate
SMILESCC1(C)[C@@H](I)CC[C@](C)(O)[C@H]1COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H21IN2O7/c1-16(2)13(17(3,22)5-4-14(16)18)9-27-15(21)10-6-11(19(23)24)8-12(7-10)20(25)26/h6-8,13-14,22H,4-5,9H2,1-3H3/t13-,14-,17-/m0/s1
InChIKeyNXTVHADMSLMOCR-ZQIUZPCESA-N
MW492.27 g/mol
LogP3.65
Rot. Bonds5

About [(1R,3S,6S)-6-hydroxy-3-iodo-2,2,6-trimethylcyclohexyl]methyl 3,5-dinitrobenzoate

[(1R,3S,6S)-6-hydroxy-3-iodo-2,2,6-trimethylcyclohexyl]methyl 3,5-dinitrobenzoate (PubChem CID 138965588) has the molecular formula C17H21IN2O7 and a molecular weight of 492.27 g/mol. Its IUPAC name is [(1R,3S,6S)-6-hydroxy-3-iodo-2,2,6-trimethylcyclohexyl]methyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1R,3S,6S)-6-hydroxy-3-iodo-2,2,6-trimethylcyclohexyl]methyl 3,5-dinitrobenzoate
PubChem CID138965588
Molecular FormulaC17H21IN2O7
Molecular Weight492.27 g/mol
Exact Mass492.04
IUPAC Name[(1R,3S,6S)-6-hydroxy-3-iodo-2,2,6-trimethylcyclohexyl]methyl 3,5-dinitrobenzoate
SMILESCC1(C)[C@@H](I)CC[C@](C)(O)[C@H]1COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H21IN2O7/c1-16(2)13(17(3,22)5-4-14(16)18)9-27-15(21)10-6-11(19(23)24)8-12(7-10)20(25)26/h6-8,13-14,22H,4-5,9H2,1-3H3/t13-,14-,17-/m0/s1
InChIKeyNXTVHADMSLMOCR-ZQIUZPCESA-N
XLogP3.65
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,3S,6S)-6-hydroxy-3-iodo-2,2,6-trimethylcyclohexyl]methyl 3,5-dinitrobenzoate with MolForge

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Related Compounds

Octyl 3,5-dinitrobenzoate
CID 139163
4-Methoxy-4,7,7-trimethylbicyclo[4.1.0]hept-3-yl 3,5-dinitrobenzoate
CID 12004758
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-(3,5-dinitrobenzoyl)oxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 155521725
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-(3,5-dinitrobenzoyl)oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 155554348
Decyl 3,5-dinitrobenzoate
CID 528102
Dodecyl 3,5-dinitrobenzoate
CID 12362703
(-)-cis-3-(3,5-Dinitrobenzoyloxy)-trans-p-menthane
CID 565689
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-nitrobenzoate
CID 76326211
2-Cyclohexylethyl 3,5-dinitrobenzoate
CID 347210
Tetradecyl 3,5-dinitrobenzoate
CID 538195
Octan-2-yl 3,5-dinitrobenzoate
CID 85087113
4-Methylpentan-2-yl 3,5-dinitrobenzoate
CID 91731970

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,6S)-6-hydroxy-3-iodo-2,2,6-trimethylcyclohexyl]methyl 3,5-dinitrobenzoate?
The IUPAC name of [(1R,3S,6S)-6-hydroxy-3-iodo-2,2,6-trimethylcyclohexyl]methyl 3,5-dinitrobenzoate (CID 138965588) is [(1R,3S,6S)-6-hydroxy-3-iodo-2,2,6-trimethylcyclohexyl]methyl 3,5-dinitrobenzoate.
What is the SMILES notation for [(1R,3S,6S)-6-hydroxy-3-iodo-2,2,6-trimethylcyclohexyl]methyl 3,5-dinitrobenzoate?
The canonical SMILES for [(1R,3S,6S)-6-hydroxy-3-iodo-2,2,6-trimethylcyclohexyl]methyl 3,5-dinitrobenzoate is CC1(C)[C@@H](I)CC[C@](C)(O)[C@H]1COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [(1R,3S,6S)-6-hydroxy-3-iodo-2,2,6-trimethylcyclohexyl]methyl 3,5-dinitrobenzoate?
The InChIKey is NXTVHADMSLMOCR-ZQIUZPCESA-N. The full InChI is InChI=1S/C17H21IN2O7/c1-16(2)13(17(3,22)5-4-14(16)18)9-27-15(21)10-6-11(19(23)24)8-12(7-10)20(25)26/h6-8,13-14,22H,4-5,9H2,1-3H3/t13-,14-,17-/m0/s1.
What are the key properties of [(1R,3S,6S)-6-hydroxy-3-iodo-2,2,6-trimethylcyclohexyl]methyl 3,5-dinitrobenzoate?
[(1R,3S,6S)-6-hydroxy-3-iodo-2,2,6-trimethylcyclohexyl]methyl 3,5-dinitrobenzoate has a molecular weight of 492.27 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,6S)-6-hydroxy-3-iodo-2,2,6-trimethylcyclohexyl]methyl 3,5-dinitrobenzoate is sourced from PubChem (CID 138965588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).