(1S,2S,3R,5S)-3-ethoxycarbonyl-5-(4-ethynylphenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylic acid

C18H19NO8 — CID 144605475

IUPAC(1S,2S,3R,5S)-3-ethoxycarbonyl-5-(4-ethynylphenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylic acid
SMILESC#Cc1ccc([C@H]2C[C@@](O)(C(=O)O)[C@H]([N+](=O)[O-])[C@@](O)(C(=O)OCC)C2)cc1
InChIInChI=1S/C18H19NO8/c1-3-11-5-7-12(8-6-11)13-9-17(23,15(20)21)14(19(25)26)18(24,10-13)16(22)27-4-2/h1,5-8,13-14,23-24H,4,9-10H2,2H3,(H,20,21)/t13-,14-,17-,18+/m0/s1
InChIKeyROHDCRVJIPMSAE-DFEHZGFQSA-N
MW377.35 g/mol
LogP0.30
Rot. Bonds5

About (1S,2S,3R,5S)-3-ethoxycarbonyl-5-(4-ethynylphenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylic acid

(1S,2S,3R,5S)-3-ethoxycarbonyl-5-(4-ethynylphenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylic acid (PubChem CID 144605475) has the molecular formula C18H19NO8 and a molecular weight of 377.35 g/mol. Its IUPAC name is (1S,2S,3R,5S)-3-ethoxycarbonyl-5-(4-ethynylphenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,5S)-3-ethoxycarbonyl-5-(4-ethynylphenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylic acid
PubChem CID144605475
Molecular FormulaC18H19NO8
Molecular Weight377.35 g/mol
Exact Mass377.11
IUPAC Name(1S,2S,3R,5S)-3-ethoxycarbonyl-5-(4-ethynylphenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylic acid
SMILESC#Cc1ccc([C@H]2C[C@@](O)(C(=O)O)[C@H]([N+](=O)[O-])[C@@](O)(C(=O)OCC)C2)cc1
InChIInChI=1S/C18H19NO8/c1-3-11-5-7-12(8-6-11)13-9-17(23,15(20)21)14(19(25)26)18(24,10-13)16(22)27-4-2/h1,5-8,13-14,23-24H,4,9-10H2,2H3,(H,20,21)/t13-,14-,17-,18+/m0/s1
InChIKeyROHDCRVJIPMSAE-DFEHZGFQSA-N
XLogP0.30
TPSA147.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 50.30
H-Bond Donors ≤ 53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S)-3-ethoxycarbonyl-5-(4-ethynylphenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2S,3R,5S)-3-ethoxycarbonyl-5-(4-ethynylphenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylic acid (CID 144605475) is (1S,2S,3R,5S)-3-ethoxycarbonyl-5-(4-ethynylphenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,5S)-3-ethoxycarbonyl-5-(4-ethynylphenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3R,5S)-3-ethoxycarbonyl-5-(4-ethynylphenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylic acid is C#Cc1ccc([C@H]2C[C@@](O)(C(=O)O)[C@H]([N+](=O)[O-])[C@@](O)(C(=O)OCC)C2)cc1.
What is the InChIKey of (1S,2S,3R,5S)-3-ethoxycarbonyl-5-(4-ethynylphenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylic acid?
The InChIKey is ROHDCRVJIPMSAE-DFEHZGFQSA-N. The full InChI is InChI=1S/C18H19NO8/c1-3-11-5-7-12(8-6-11)13-9-17(23,15(20)21)14(19(25)26)18(24,10-13)16(22)27-4-2/h1,5-8,13-14,23-24H,4,9-10H2,2H3,(H,20,21)/t13-,14-,17-,18+/m0/s1.
What are the key properties of (1S,2S,3R,5S)-3-ethoxycarbonyl-5-(4-ethynylphenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylic acid?
(1S,2S,3R,5S)-3-ethoxycarbonyl-5-(4-ethynylphenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylic acid has a molecular weight of 377.35 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S)-3-ethoxycarbonyl-5-(4-ethynylphenyl)-1,3-dihydroxy-2-nitrocyclohexane-1-carboxylic acid is sourced from PubChem (CID 144605475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).