ethyl (1R)-1-[(3aS,5R,7aS)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroinden-5-yl]-4-oxocyclohex-2-ene-1-carboxylate

C19H26O5 — CID 101221046

IUPACethyl (1R)-1-[(3aS,5R,7aS)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroinden-5-yl]-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@]1([C@@H]2CC[C@]3(C)C(=O)CC[C@]3(O)C2)C=CC(=O)CC1
InChIInChI=1S/C19H26O5/c1-3-24-16(22)18(9-5-14(20)6-10-18)13-4-8-17(2)15(21)7-11-19(17,23)12-13/h5,9,13,23H,3-4,6-8,10-12H2,1-2H3/t13-,17-,18-,19+/m1/s1
InChIKeySENPPHJGTKMALE-XEKGUZQTSA-N
MW334.41 g/mol
LogP2.36
Rot. Bonds3

About ethyl (1R)-1-[(3aS,5R,7aS)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroinden-5-yl]-4-oxocyclohex-2-ene-1-carboxylate

ethyl (1R)-1-[(3aS,5R,7aS)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroinden-5-yl]-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 101221046) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is ethyl (1R)-1-[(3aS,5R,7aS)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroinden-5-yl]-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-[(3aS,5R,7aS)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroinden-5-yl]-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID101221046
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Nameethyl (1R)-1-[(3aS,5R,7aS)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroinden-5-yl]-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@]1([C@@H]2CC[C@]3(C)C(=O)CC[C@]3(O)C2)C=CC(=O)CC1
InChIInChI=1S/C19H26O5/c1-3-24-16(22)18(9-5-14(20)6-10-18)13-4-8-17(2)15(21)7-11-19(17,23)12-13/h5,9,13,23H,3-4,6-8,10-12H2,1-2H3/t13-,17-,18-,19+/m1/s1
InChIKeySENPPHJGTKMALE-XEKGUZQTSA-N
XLogP2.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1R)-1-[(3aS,5R,7aS)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroinden-5-yl]-4-oxocyclohex-2-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3aS,5R,7aS)-5-bromo-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 10377283
ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 15358060
trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate
CID 130891027
ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 90837162
diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate
CID 121351241
ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
CID 15361598
ethyl (4aR)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carboxylate
CID 101077995
diethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate
CID 134837485
ethyl 8-methyltricyclo[3.2.1.03,8]octane-3-carboxylate
CID 143508275
ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate
CID 103574643
ethyl (2S)-2-hydroxy-5-oxooxolane-2-carboxylate
CID 163095762
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-[(3aS,5R,7aS)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroinden-5-yl]-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl (1R)-1-[(3aS,5R,7aS)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroinden-5-yl]-4-oxocyclohex-2-ene-1-carboxylate (CID 101221046) is ethyl (1R)-1-[(3aS,5R,7aS)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroinden-5-yl]-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-[(3aS,5R,7aS)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroinden-5-yl]-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-[(3aS,5R,7aS)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroinden-5-yl]-4-oxocyclohex-2-ene-1-carboxylate is CCOC(=O)[C@]1([C@@H]2CC[C@]3(C)C(=O)CC[C@]3(O)C2)C=CC(=O)CC1.
What is the InChIKey of ethyl (1R)-1-[(3aS,5R,7aS)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroinden-5-yl]-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is SENPPHJGTKMALE-XEKGUZQTSA-N. The full InChI is InChI=1S/C19H26O5/c1-3-24-16(22)18(9-5-14(20)6-10-18)13-4-8-17(2)15(21)7-11-19(17,23)12-13/h5,9,13,23H,3-4,6-8,10-12H2,1-2H3/t13-,17-,18-,19+/m1/s1.
What are the key properties of ethyl (1R)-1-[(3aS,5R,7aS)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroinden-5-yl]-4-oxocyclohex-2-ene-1-carboxylate?
ethyl (1R)-1-[(3aS,5R,7aS)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroinden-5-yl]-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 334.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-[(3aS,5R,7aS)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroinden-5-yl]-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 101221046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).