methyl (6R,9aS)-9a-methyl-8-oxo-3-propan-2-yl-2,4,5,6,7,9-hexahydro-1H-cyclopenta[8]annulene-6-carboxylate

C17H26O3 — CID 14863734

IUPACmethyl (6R,9aS)-9a-methyl-8-oxo-3-propan-2-yl-2,4,5,6,7,9-hexahydro-1H-cyclopenta[8]annulene-6-carboxylate
SMILESCOC(=O)[C@@H]1CCC2=C(C(C)C)CC[C@@]2(C)CC(=O)C1
InChIInChI=1S/C17H26O3/c1-11(2)14-7-8-17(3)10-13(18)9-12(16(19)20-4)5-6-15(14)17/h11-12H,5-10H2,1-4H3/t12-,17+/m1/s1
InChIKeyDZPYCKBELDUZTO-PXAZEXFGSA-N
MW278.39 g/mol
LogP3.67
Rot. Bonds2

About methyl (6R,9aS)-9a-methyl-8-oxo-3-propan-2-yl-2,4,5,6,7,9-hexahydro-1H-cyclopenta[8]annulene-6-carboxylate

methyl (6R,9aS)-9a-methyl-8-oxo-3-propan-2-yl-2,4,5,6,7,9-hexahydro-1H-cyclopenta[8]annulene-6-carboxylate (PubChem CID 14863734) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl (6R,9aS)-9a-methyl-8-oxo-3-propan-2-yl-2,4,5,6,7,9-hexahydro-1H-cyclopenta[8]annulene-6-carboxylate.

Molecular Properties

Compound Namemethyl (6R,9aS)-9a-methyl-8-oxo-3-propan-2-yl-2,4,5,6,7,9-hexahydro-1H-cyclopenta[8]annulene-6-carboxylate
PubChem CID14863734
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl (6R,9aS)-9a-methyl-8-oxo-3-propan-2-yl-2,4,5,6,7,9-hexahydro-1H-cyclopenta[8]annulene-6-carboxylate
SMILESCOC(=O)[C@@H]1CCC2=C(C(C)C)CC[C@@]2(C)CC(=O)C1
InChIInChI=1S/C17H26O3/c1-11(2)14-7-8-17(3)10-13(18)9-12(16(19)20-4)5-6-15(14)17/h11-12H,5-10H2,1-4H3/t12-,17+/m1/s1
InChIKeyDZPYCKBELDUZTO-PXAZEXFGSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (6R,9aS)-9a-methyl-8-oxo-3-propan-2-yl-2,4,5,6,7,9-hexahydro-1H-cyclopenta[8]annulene-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
CID 134970213
methyl (4R,9aR)-1-acetyl-2-ethyl-3-oxo-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-4-carboxylate
CID 376192
Methyl 1-acetyl-2-ethyl-3-oxo-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-4-carboxylate
CID 495496
Methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate
CID 14199208
Methyl 2-(2-oxo-3,4-dipropylcyclopent-3-en-1-yl)acetate
CID 101417802
methyl (1R,2R)-1,2-dimethyl-6-oxo-1,2,3,4,5,6-hexahydropentalene-1-carboxylate
CID 164889837
methyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate
CID 164889856
methyl 2-((1R,2R)-1,2-dimethyl-6-oxo-1,2,3,4,5,6-hexahydropentalen-1-yl)acetate
CID 164889861
Methyl 2-(3-ethyl-4-methyl-2-oxocyclopent-3-en-1-yl)acetate
CID 353899
(7,7-Dimethyl-1-oxo-2,3,4,5,6,7-hexahydro-1H-inden-2-yl)acetic acid, methyl ester
CID 595966
(7,7-Dimethyl-1-oxo-2,3,4,5,6,7-hexahydro-1H-inden-2-yl)acetic acid, ethyl ester
CID 595967
3-[(Z)-3-tert-butyl-4-methylhex-3-enyl]-4-methyloxolane-2,5-dione
CID 144093848

Frequently Asked Questions

What is the IUPAC name of methyl (6R,9aS)-9a-methyl-8-oxo-3-propan-2-yl-2,4,5,6,7,9-hexahydro-1H-cyclopenta[8]annulene-6-carboxylate?
The IUPAC name of methyl (6R,9aS)-9a-methyl-8-oxo-3-propan-2-yl-2,4,5,6,7,9-hexahydro-1H-cyclopenta[8]annulene-6-carboxylate (CID 14863734) is methyl (6R,9aS)-9a-methyl-8-oxo-3-propan-2-yl-2,4,5,6,7,9-hexahydro-1H-cyclopenta[8]annulene-6-carboxylate.
What is the SMILES notation for methyl (6R,9aS)-9a-methyl-8-oxo-3-propan-2-yl-2,4,5,6,7,9-hexahydro-1H-cyclopenta[8]annulene-6-carboxylate?
The canonical SMILES for methyl (6R,9aS)-9a-methyl-8-oxo-3-propan-2-yl-2,4,5,6,7,9-hexahydro-1H-cyclopenta[8]annulene-6-carboxylate is COC(=O)[C@@H]1CCC2=C(C(C)C)CC[C@@]2(C)CC(=O)C1.
What is the InChIKey of methyl (6R,9aS)-9a-methyl-8-oxo-3-propan-2-yl-2,4,5,6,7,9-hexahydro-1H-cyclopenta[8]annulene-6-carboxylate?
The InChIKey is DZPYCKBELDUZTO-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H26O3/c1-11(2)14-7-8-17(3)10-13(18)9-12(16(19)20-4)5-6-15(14)17/h11-12H,5-10H2,1-4H3/t12-,17+/m1/s1.
What are the key properties of methyl (6R,9aS)-9a-methyl-8-oxo-3-propan-2-yl-2,4,5,6,7,9-hexahydro-1H-cyclopenta[8]annulene-6-carboxylate?
methyl (6R,9aS)-9a-methyl-8-oxo-3-propan-2-yl-2,4,5,6,7,9-hexahydro-1H-cyclopenta[8]annulene-6-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,9aS)-9a-methyl-8-oxo-3-propan-2-yl-2,4,5,6,7,9-hexahydro-1H-cyclopenta[8]annulene-6-carboxylate is sourced from PubChem (CID 14863734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).