ethyl (3aR,6S,7S,7aS)-7-formyl-4-hydroxy-6-(4-nitrophenyl)-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate

C19H21NO6 — CID 102172979

IUPACethyl (3aR,6S,7S,7aS)-7-formyl-4-hydroxy-6-(4-nitrophenyl)-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate
SMILESCCOC(=O)C1=C(O)[C@@H]2CCC[C@@H]2[C@H](C=O)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21NO6/c1-2-26-19(23)17-16(11-6-8-12(9-7-11)20(24)25)15(10-21)13-4-3-5-14(13)18(17)22/h6-10,13-16,22H,2-5H2,1H3/t13-,14+,15-,16+/m0/s1
InChIKeyGDIHENWVXQSXGC-XUWVNRHRSA-N
MW359.38 g/mol
LogP3.30
Rot. Bonds5

About ethyl (3aR,6S,7S,7aS)-7-formyl-4-hydroxy-6-(4-nitrophenyl)-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate

ethyl (3aR,6S,7S,7aS)-7-formyl-4-hydroxy-6-(4-nitrophenyl)-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate (PubChem CID 102172979) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is ethyl (3aR,6S,7S,7aS)-7-formyl-4-hydroxy-6-(4-nitrophenyl)-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6S,7S,7aS)-7-formyl-4-hydroxy-6-(4-nitrophenyl)-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate
PubChem CID102172979
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Nameethyl (3aR,6S,7S,7aS)-7-formyl-4-hydroxy-6-(4-nitrophenyl)-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate
SMILESCCOC(=O)C1=C(O)[C@@H]2CCC[C@@H]2[C@H](C=O)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21NO6/c1-2-26-19(23)17-16(11-6-8-12(9-7-11)20(24)25)15(10-21)13-4-3-5-14(13)18(17)22/h6-10,13-16,22H,2-5H2,1H3/t13-,14+,15-,16+/m0/s1
InChIKeyGDIHENWVXQSXGC-XUWVNRHRSA-N
XLogP3.30
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 1201916
ethyl (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7122801
ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54726189
ethyl (6S)-4-methyl-6-(4-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 11944220
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl (4S)-5-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 7031969
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CID 101242663
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6S,7S,7aS)-7-formyl-4-hydroxy-6-(4-nitrophenyl)-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate?
The IUPAC name of ethyl (3aR,6S,7S,7aS)-7-formyl-4-hydroxy-6-(4-nitrophenyl)-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate (CID 102172979) is ethyl (3aR,6S,7S,7aS)-7-formyl-4-hydroxy-6-(4-nitrophenyl)-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate.
What is the SMILES notation for ethyl (3aR,6S,7S,7aS)-7-formyl-4-hydroxy-6-(4-nitrophenyl)-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate?
The canonical SMILES for ethyl (3aR,6S,7S,7aS)-7-formyl-4-hydroxy-6-(4-nitrophenyl)-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate is CCOC(=O)C1=C(O)[C@@H]2CCC[C@@H]2[C@H](C=O)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (3aR,6S,7S,7aS)-7-formyl-4-hydroxy-6-(4-nitrophenyl)-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate?
The InChIKey is GDIHENWVXQSXGC-XUWVNRHRSA-N. The full InChI is InChI=1S/C19H21NO6/c1-2-26-19(23)17-16(11-6-8-12(9-7-11)20(24)25)15(10-21)13-4-3-5-14(13)18(17)22/h6-10,13-16,22H,2-5H2,1H3/t13-,14+,15-,16+/m0/s1.
What are the key properties of ethyl (3aR,6S,7S,7aS)-7-formyl-4-hydroxy-6-(4-nitrophenyl)-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate?
ethyl (3aR,6S,7S,7aS)-7-formyl-4-hydroxy-6-(4-nitrophenyl)-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6S,7S,7aS)-7-formyl-4-hydroxy-6-(4-nitrophenyl)-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate is sourced from PubChem (CID 102172979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).