methyl (3aS,8aR,8bS)-8b-methyl-1,2,3,3a,5,6,7,8-octahydrocyclopenta[a]indene-8a-carboxylate

C15H22O2 — CID 10776064

IUPACmethyl (3aS,8aR,8bS)-8b-methyl-1,2,3,3a,5,6,7,8-octahydrocyclopenta[a]indene-8a-carboxylate
SMILESCOC(=O)[C@]12CCCCC1=C[C@@H]1CCC[C@@]12C
InChIInChI=1S/C15H22O2/c1-14-8-5-7-11(14)10-12-6-3-4-9-15(12,14)13(16)17-2/h10-11H,3-9H2,1-2H3/t11-,14-,15-/m0/s1
InChIKeyVLATYSGYPMHVAX-CQDKDKBSSA-N
MW234.34 g/mol
LogP3.47
Rot. Bonds1

About methyl (3aS,8aR,8bS)-8b-methyl-1,2,3,3a,5,6,7,8-octahydrocyclopenta[a]indene-8a-carboxylate

methyl (3aS,8aR,8bS)-8b-methyl-1,2,3,3a,5,6,7,8-octahydrocyclopenta[a]indene-8a-carboxylate (PubChem CID 10776064) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is methyl (3aS,8aR,8bS)-8b-methyl-1,2,3,3a,5,6,7,8-octahydrocyclopenta[a]indene-8a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8aR,8bS)-8b-methyl-1,2,3,3a,5,6,7,8-octahydrocyclopenta[a]indene-8a-carboxylate
PubChem CID10776064
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Namemethyl (3aS,8aR,8bS)-8b-methyl-1,2,3,3a,5,6,7,8-octahydrocyclopenta[a]indene-8a-carboxylate
SMILESCOC(=O)[C@]12CCCCC1=C[C@@H]1CCC[C@@]12C
InChIInChI=1S/C15H22O2/c1-14-8-5-7-11(14)10-12-6-3-4-9-15(12,14)13(16)17-2/h10-11H,3-9H2,1-2H3/t11-,14-,15-/m0/s1
InChIKeyVLATYSGYPMHVAX-CQDKDKBSSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (3aS,8aR,8bS)-8b-methyl-1,2,3,3a,5,6,7,8-octahydrocyclopenta[a]indene-8a-carboxylate with MolForge

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Related Compounds

methyl (4aS)-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 134858721
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 544169
methyl 1-(cyclopenten-1-yl)cyclopentane-1-carboxylate
CID 11819967
methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate
CID 102294596
methyl (1R,4aS)-1-hydroxy-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 51356790
methyl (6S)-6-methyltetracyclo[8.5.1.01,6.013,16]hexadec-10(16)-ene-7-carboxylate
CID 102464256
methyl 5-hydroxy-1-methylcyclooct-3-ene-1-carboxylate
CID 123472721
methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate
CID 92978930
(4aR)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 130741530
methyl 1-methylcyclooct-3-ene-1-carboxylate
CID 154053677
[(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22213179

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,8aR,8bS)-8b-methyl-1,2,3,3a,5,6,7,8-octahydrocyclopenta[a]indene-8a-carboxylate?
The IUPAC name of methyl (3aS,8aR,8bS)-8b-methyl-1,2,3,3a,5,6,7,8-octahydrocyclopenta[a]indene-8a-carboxylate (CID 10776064) is methyl (3aS,8aR,8bS)-8b-methyl-1,2,3,3a,5,6,7,8-octahydrocyclopenta[a]indene-8a-carboxylate.
What is the SMILES notation for methyl (3aS,8aR,8bS)-8b-methyl-1,2,3,3a,5,6,7,8-octahydrocyclopenta[a]indene-8a-carboxylate?
The canonical SMILES for methyl (3aS,8aR,8bS)-8b-methyl-1,2,3,3a,5,6,7,8-octahydrocyclopenta[a]indene-8a-carboxylate is COC(=O)[C@]12CCCCC1=C[C@@H]1CCC[C@@]12C.
What is the InChIKey of methyl (3aS,8aR,8bS)-8b-methyl-1,2,3,3a,5,6,7,8-octahydrocyclopenta[a]indene-8a-carboxylate?
The InChIKey is VLATYSGYPMHVAX-CQDKDKBSSA-N. The full InChI is InChI=1S/C15H22O2/c1-14-8-5-7-11(14)10-12-6-3-4-9-15(12,14)13(16)17-2/h10-11H,3-9H2,1-2H3/t11-,14-,15-/m0/s1.
What are the key properties of methyl (3aS,8aR,8bS)-8b-methyl-1,2,3,3a,5,6,7,8-octahydrocyclopenta[a]indene-8a-carboxylate?
methyl (3aS,8aR,8bS)-8b-methyl-1,2,3,3a,5,6,7,8-octahydrocyclopenta[a]indene-8a-carboxylate has a molecular weight of 234.34 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8aR,8bS)-8b-methyl-1,2,3,3a,5,6,7,8-octahydrocyclopenta[a]indene-8a-carboxylate is sourced from PubChem (CID 10776064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).