methyl (3aS,9bS)-8,8-dimethyl-3-oxo-3a,4,6,7,9,9a-hexahydrocyclopenta[a]naphthalene-9b-carboxylate

C17H22O3 — CID 134976614

IUPACmethyl (3aS,9bS)-8,8-dimethyl-3-oxo-3a,4,6,7,9,9a-hexahydrocyclopenta[a]naphthalene-9b-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@H]1CC=C1CCC(C)(C)CC12
InChIInChI=1S/C17H22O3/c1-16(2)8-6-11-4-5-12-14(18)7-9-17(12,13(11)10-16)15(19)20-3/h4,7,9,12-13H,5-6,8,10H2,1-3H3/t12-,13?,17-/m1/s1
InChIKeyQGUODAOSTXSWLZ-HTCLMOQTSA-N
MW274.36 g/mol
LogP3.06
Rot. Bonds1

About methyl (3aS,9bS)-8,8-dimethyl-3-oxo-3a,4,6,7,9,9a-hexahydrocyclopenta[a]naphthalene-9b-carboxylate

methyl (3aS,9bS)-8,8-dimethyl-3-oxo-3a,4,6,7,9,9a-hexahydrocyclopenta[a]naphthalene-9b-carboxylate (PubChem CID 134976614) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl (3aS,9bS)-8,8-dimethyl-3-oxo-3a,4,6,7,9,9a-hexahydrocyclopenta[a]naphthalene-9b-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,9bS)-8,8-dimethyl-3-oxo-3a,4,6,7,9,9a-hexahydrocyclopenta[a]naphthalene-9b-carboxylate
PubChem CID134976614
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Namemethyl (3aS,9bS)-8,8-dimethyl-3-oxo-3a,4,6,7,9,9a-hexahydrocyclopenta[a]naphthalene-9b-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@H]1CC=C1CCC(C)(C)CC12
InChIInChI=1S/C17H22O3/c1-16(2)8-6-11-4-5-12-14(18)7-9-17(12,13(11)10-16)15(19)20-3/h4,7,9,12-13H,5-6,8,10H2,1-3H3/t12-,13?,17-/m1/s1
InChIKeyQGUODAOSTXSWLZ-HTCLMOQTSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3aS,9bS)-8,8-dimethyl-3-oxo-3a,4,6,7,9,9a-hexahydrocyclopenta[a]naphthalene-9b-carboxylate with MolForge

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Related Compounds

Dehydropregnenolone acetate
CID 92855
21-Hydroxypregna-1,4,9(11),16-tetraene-3,20-dione 21-acetate
CID 10926647
9a,11a-Dimethyl-3a,4,5,9a,9b,10,11,11a-octahydro-3H,3bH-phenanthro[1,2-c]furan-1,7-dione
CID 14442755
1,2,4b-Trimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442756
2,4b-Dimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442760
methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
CID 155532075
methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
CID 162648018
Dendocarbin H
CID 10922891
Aignopsane Ketal
CID 56926297
Dihydroalantolactone
CID 10633476
3-Hydroxypregna-5,16-dien-20-one 3-acetate
CID 10904398
3,5,8a-Trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 13769915

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,9bS)-8,8-dimethyl-3-oxo-3a,4,6,7,9,9a-hexahydrocyclopenta[a]naphthalene-9b-carboxylate?
The IUPAC name of methyl (3aS,9bS)-8,8-dimethyl-3-oxo-3a,4,6,7,9,9a-hexahydrocyclopenta[a]naphthalene-9b-carboxylate (CID 134976614) is methyl (3aS,9bS)-8,8-dimethyl-3-oxo-3a,4,6,7,9,9a-hexahydrocyclopenta[a]naphthalene-9b-carboxylate.
What is the SMILES notation for methyl (3aS,9bS)-8,8-dimethyl-3-oxo-3a,4,6,7,9,9a-hexahydrocyclopenta[a]naphthalene-9b-carboxylate?
The canonical SMILES for methyl (3aS,9bS)-8,8-dimethyl-3-oxo-3a,4,6,7,9,9a-hexahydrocyclopenta[a]naphthalene-9b-carboxylate is COC(=O)[C@]12C=CC(=O)[C@H]1CC=C1CCC(C)(C)CC12.
What is the InChIKey of methyl (3aS,9bS)-8,8-dimethyl-3-oxo-3a,4,6,7,9,9a-hexahydrocyclopenta[a]naphthalene-9b-carboxylate?
The InChIKey is QGUODAOSTXSWLZ-HTCLMOQTSA-N. The full InChI is InChI=1S/C17H22O3/c1-16(2)8-6-11-4-5-12-14(18)7-9-17(12,13(11)10-16)15(19)20-3/h4,7,9,12-13H,5-6,8,10H2,1-3H3/t12-,13?,17-/m1/s1.
What are the key properties of methyl (3aS,9bS)-8,8-dimethyl-3-oxo-3a,4,6,7,9,9a-hexahydrocyclopenta[a]naphthalene-9b-carboxylate?
methyl (3aS,9bS)-8,8-dimethyl-3-oxo-3a,4,6,7,9,9a-hexahydrocyclopenta[a]naphthalene-9b-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,9bS)-8,8-dimethyl-3-oxo-3a,4,6,7,9,9a-hexahydrocyclopenta[a]naphthalene-9b-carboxylate is sourced from PubChem (CID 134976614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).