methyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate

C15H22O3 — CID 11322671

IUPACmethyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2CC(C)(C)C[C@H]2[C@]1(C)C(C)=O
InChIInChI=1S/C15H22O3/c1-9(16)15(4)11(13(17)18-5)6-10-7-14(2,3)8-12(10)15/h6,10,12H,7-8H2,1-5H3/t10-,12+,15+/m0/s1
InChIKeyUNXWLSXUUSCUDM-JVLSTEMRSA-N
MW250.34 g/mol
LogP2.75
Rot. Bonds2

About methyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate

methyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate (PubChem CID 11322671) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate
PubChem CID11322671
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2CC(C)(C)C[C@H]2[C@]1(C)C(C)=O
InChIInChI=1S/C15H22O3/c1-9(16)15(4)11(13(17)18-5)6-10-7-14(2,3)8-12(10)15/h6,10,12H,7-8H2,1-5H3/t10-,12+,15+/m0/s1
InChIKeyUNXWLSXUUSCUDM-JVLSTEMRSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate with MolForge

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Related Compounds

heptyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166625374
octyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166628186
hexyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166628515
decyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166629007
nonyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166635991
Subergorgic Acid Methyl Ester
CID 9992881
(4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one
CID 15450497
[(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate
CID 164615288
methyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate
CID 12040935
(2R)-2-[(1R,2S,5R)-2-acetyl-5-methylcyclopentyl]-3-propan-2-yl-2H-furan-5-one
CID 13855688
methyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate
CID 102374868
(1S,5S,8R)-4,4,8-trimethyl-9-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carboxylic acid
CID 162993364

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate?
The IUPAC name of methyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate (CID 11322671) is methyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate.
What is the SMILES notation for methyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate?
The canonical SMILES for methyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate is COC(=O)C1=C[C@H]2CC(C)(C)C[C@H]2[C@]1(C)C(C)=O.
What is the InChIKey of methyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate?
The InChIKey is UNXWLSXUUSCUDM-JVLSTEMRSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(16)15(4)11(13(17)18-5)6-10-7-14(2,3)8-12(10)15/h6,10,12H,7-8H2,1-5H3/t10-,12+,15+/m0/s1.
What are the key properties of methyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate?
methyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate is sourced from PubChem (CID 11322671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).