(1R,2S,3R,4R,5S)-3-(3-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol

C16H22N2O6 — CID 24755799

IUPAC(1R,2S,3R,4R,5S)-3-(3-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol
SMILESCOc1cccc([C@H]2[C@H]([N+](=O)[O-])[C@H](O)C[C@@H](C(C)C)[C@H]2[N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O6/c1-9(2)12-8-13(19)16(18(22)23)14(15(12)17(20)21)10-5-4-6-11(7-10)24-3/h4-7,9,12-16,19H,8H2,1-3H3/t12-,13+,14+,15+,16+/m0/s1
InChIKeyHGMURYJRQDNEHL-UYJHQMFVSA-N
MW338.36 g/mol
LogP2.11
Rot. Bonds5

About (1R,2S,3R,4R,5S)-3-(3-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol

(1R,2S,3R,4R,5S)-3-(3-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol (PubChem CID 24755799) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is (1R,2S,3R,4R,5S)-3-(3-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,4R,5S)-3-(3-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol
PubChem CID24755799
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name(1R,2S,3R,4R,5S)-3-(3-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol
SMILESCOc1cccc([C@H]2[C@H]([N+](=O)[O-])[C@H](O)C[C@@H](C(C)C)[C@H]2[N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O6/c1-9(2)12-8-13(19)16(18(22)23)14(15(12)17(20)21)10-5-4-6-11(7-10)24-3/h4-7,9,12-16,19H,8H2,1-3H3/t12-,13+,14+,15+,16+/m0/s1
InChIKeyHGMURYJRQDNEHL-UYJHQMFVSA-N
XLogP2.11
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5S)-3-(3-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol?
The IUPAC name of (1R,2S,3R,4R,5S)-3-(3-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol (CID 24755799) is (1R,2S,3R,4R,5S)-3-(3-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol.
What is the SMILES notation for (1R,2S,3R,4R,5S)-3-(3-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol?
The canonical SMILES for (1R,2S,3R,4R,5S)-3-(3-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol is COc1cccc([C@H]2[C@H]([N+](=O)[O-])[C@H](O)C[C@@H](C(C)C)[C@H]2[N+](=O)[O-])c1.
What is the InChIKey of (1R,2S,3R,4R,5S)-3-(3-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol?
The InChIKey is HGMURYJRQDNEHL-UYJHQMFVSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-9(2)12-8-13(19)16(18(22)23)14(15(12)17(20)21)10-5-4-6-11(7-10)24-3/h4-7,9,12-16,19H,8H2,1-3H3/t12-,13+,14+,15+,16+/m0/s1.
What are the key properties of (1R,2S,3R,4R,5S)-3-(3-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol?
(1R,2S,3R,4R,5S)-3-(3-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol has a molecular weight of 338.36 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5S)-3-(3-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 24755799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).