ethyl 2-[(1R,2R,3S,4S,5S,6R)-2,4,5-trihydroxy-6-nitro-3-phenylmethoxycyclohexyl]acetate

C17H23NO8 — CID 102577457

IUPACethyl 2-[(1R,2R,3S,4S,5S,6R)-2,4,5-trihydroxy-6-nitro-3-phenylmethoxycyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C17H23NO8/c1-2-25-12(19)8-11-13(18(23)24)15(21)16(22)17(14(11)20)26-9-10-6-4-3-5-7-10/h3-7,11,13-17,20-22H,2,8-9H2,1H3/t11-,13-,14-,15+,16+,17+/m1/s1
InChIKeyJYCRYWJNTQJCTR-FPNFNFKQSA-N
MW369.37 g/mol
LogP-0.12
Rot. Bonds7

About ethyl 2-[(1R,2R,3S,4S,5S,6R)-2,4,5-trihydroxy-6-nitro-3-phenylmethoxycyclohexyl]acetate

ethyl 2-[(1R,2R,3S,4S,5S,6R)-2,4,5-trihydroxy-6-nitro-3-phenylmethoxycyclohexyl]acetate (PubChem CID 102577457) has the molecular formula C17H23NO8 and a molecular weight of 369.37 g/mol. Its IUPAC name is ethyl 2-[(1R,2R,3S,4S,5S,6R)-2,4,5-trihydroxy-6-nitro-3-phenylmethoxycyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2R,3S,4S,5S,6R)-2,4,5-trihydroxy-6-nitro-3-phenylmethoxycyclohexyl]acetate
PubChem CID102577457
Molecular FormulaC17H23NO8
Molecular Weight369.37 g/mol
Exact Mass369.14
IUPAC Nameethyl 2-[(1R,2R,3S,4S,5S,6R)-2,4,5-trihydroxy-6-nitro-3-phenylmethoxycyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C17H23NO8/c1-2-25-12(19)8-11-13(18(23)24)15(21)16(22)17(14(11)20)26-9-10-6-4-3-5-7-10/h3-7,11,13-17,20-22H,2,8-9H2,1H3/t11-,13-,14-,15+,16+,17+/m1/s1
InChIKeyJYCRYWJNTQJCTR-FPNFNFKQSA-N
XLogP-0.12
TPSA139.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 ethyl 2-[(1R,2R,3S,4S,5S,6R)-2,4,5-trihydroxy-6-nitro-3-phenylmethoxycyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1R,2R,3S,4S,5S,6R)-2,4,5-trihydroxy-6-nitro-3-phenylmethoxycyclohexyl]acetate (CID 102577457) is ethyl 2-[(1R,2R,3S,4S,5S,6R)-2,4,5-trihydroxy-6-nitro-3-phenylmethoxycyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2R,3S,4S,5S,6R)-2,4,5-trihydroxy-6-nitro-3-phenylmethoxycyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2R,3S,4S,5S,6R)-2,4,5-trihydroxy-6-nitro-3-phenylmethoxycyclohexyl]acetate is CCOC(=O)C[C@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(1R,2R,3S,4S,5S,6R)-2,4,5-trihydroxy-6-nitro-3-phenylmethoxycyclohexyl]acetate?
The InChIKey is JYCRYWJNTQJCTR-FPNFNFKQSA-N. The full InChI is InChI=1S/C17H23NO8/c1-2-25-12(19)8-11-13(18(23)24)15(21)16(22)17(14(11)20)26-9-10-6-4-3-5-7-10/h3-7,11,13-17,20-22H,2,8-9H2,1H3/t11-,13-,14-,15+,16+,17+/m1/s1.
What are the key properties of ethyl 2-[(1R,2R,3S,4S,5S,6R)-2,4,5-trihydroxy-6-nitro-3-phenylmethoxycyclohexyl]acetate?
ethyl 2-[(1R,2R,3S,4S,5S,6R)-2,4,5-trihydroxy-6-nitro-3-phenylmethoxycyclohexyl]acetate has a molecular weight of 369.37 g/mol, XLogP of -0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2R,3S,4S,5S,6R)-2,4,5-trihydroxy-6-nitro-3-phenylmethoxycyclohexyl]acetate is sourced from PubChem (CID 102577457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).