(1S,2S,4S,5R)-4-nitro-5-(2,3,4-trimethoxyphenyl)cyclohexane-1,2-diol

C15H21NO7 — CID 101234280

IUPAC(1S,2S,4S,5R)-4-nitro-5-(2,3,4-trimethoxyphenyl)cyclohexane-1,2-diol
SMILESCOc1ccc([C@H]2C[C@H](O)[C@@H](O)C[C@@H]2[N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C15H21NO7/c1-21-13-5-4-8(14(22-2)15(13)23-3)9-6-11(17)12(18)7-10(9)16(19)20/h4-5,9-12,17-18H,6-7H2,1-3H3/t9-,10+,11+,12+/m1/s1
InChIKeyNAEOSISCAZZSFZ-RHYQMDGZSA-N
MW327.33 g/mol
LogP0.96
Rot. Bonds5

About (1S,2S,4S,5R)-4-nitro-5-(2,3,4-trimethoxyphenyl)cyclohexane-1,2-diol

(1S,2S,4S,5R)-4-nitro-5-(2,3,4-trimethoxyphenyl)cyclohexane-1,2-diol (PubChem CID 101234280) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is (1S,2S,4S,5R)-4-nitro-5-(2,3,4-trimethoxyphenyl)cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,4S,5R)-4-nitro-5-(2,3,4-trimethoxyphenyl)cyclohexane-1,2-diol
PubChem CID101234280
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name(1S,2S,4S,5R)-4-nitro-5-(2,3,4-trimethoxyphenyl)cyclohexane-1,2-diol
SMILESCOc1ccc([C@H]2C[C@H](O)[C@@H](O)C[C@@H]2[N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C15H21NO7/c1-21-13-5-4-8(14(22-2)15(13)23-3)9-6-11(17)12(18)7-10(9)16(19)20/h4-5,9-12,17-18H,6-7H2,1-3H3/t9-,10+,11+,12+/m1/s1
InChIKeyNAEOSISCAZZSFZ-RHYQMDGZSA-N
XLogP0.96
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (1S,2S,4S,5R)-4-nitro-5-(2,3,4-trimethoxyphenyl)cyclohexane-1,2-diol?
The IUPAC name of (1S,2S,4S,5R)-4-nitro-5-(2,3,4-trimethoxyphenyl)cyclohexane-1,2-diol (CID 101234280) is (1S,2S,4S,5R)-4-nitro-5-(2,3,4-trimethoxyphenyl)cyclohexane-1,2-diol.
What is the SMILES notation for (1S,2S,4S,5R)-4-nitro-5-(2,3,4-trimethoxyphenyl)cyclohexane-1,2-diol?
The canonical SMILES for (1S,2S,4S,5R)-4-nitro-5-(2,3,4-trimethoxyphenyl)cyclohexane-1,2-diol is COc1ccc([C@H]2C[C@H](O)[C@@H](O)C[C@@H]2[N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of (1S,2S,4S,5R)-4-nitro-5-(2,3,4-trimethoxyphenyl)cyclohexane-1,2-diol?
The InChIKey is NAEOSISCAZZSFZ-RHYQMDGZSA-N. The full InChI is InChI=1S/C15H21NO7/c1-21-13-5-4-8(14(22-2)15(13)23-3)9-6-11(17)12(18)7-10(9)16(19)20/h4-5,9-12,17-18H,6-7H2,1-3H3/t9-,10+,11+,12+/m1/s1.
What are the key properties of (1S,2S,4S,5R)-4-nitro-5-(2,3,4-trimethoxyphenyl)cyclohexane-1,2-diol?
(1S,2S,4S,5R)-4-nitro-5-(2,3,4-trimethoxyphenyl)cyclohexane-1,2-diol has a molecular weight of 327.33 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R)-4-nitro-5-(2,3,4-trimethoxyphenyl)cyclohexane-1,2-diol is sourced from PubChem (CID 101234280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).