ethyl (1R,1aS,1bR,2R,6aR)-1b,2-dimethyl-4,6-dioxo-1a,2,3,6a-tetrahydro-1H-cyclopropa[a]indene-1-carboxylate

C15H18O4 — CID 130297514

IUPACethyl (1R,1aS,1bR,2R,6aR)-1b,2-dimethyl-4,6-dioxo-1a,2,3,6a-tetrahydro-1H-cyclopropa[a]indene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C(=O)C3=CC(=O)C[C@@H](C)[C@]3(C)[C@H]12
InChIInChI=1S/C15H18O4/c1-4-19-14(18)11-10-12(11)15(3)7(2)5-8(16)6-9(15)13(10)17/h6-7,10-12H,4-5H2,1-3H3/t7-,10+,11+,12+,15+/m1/s1
InChIKeyWNYDCQRSTQIKPW-BWHGMOFSSA-N
MW262.30 g/mol
LogP1.54
Rot. Bonds2

About ethyl (1R,1aS,1bR,2R,6aR)-1b,2-dimethyl-4,6-dioxo-1a,2,3,6a-tetrahydro-1H-cyclopropa[a]indene-1-carboxylate

ethyl (1R,1aS,1bR,2R,6aR)-1b,2-dimethyl-4,6-dioxo-1a,2,3,6a-tetrahydro-1H-cyclopropa[a]indene-1-carboxylate (PubChem CID 130297514) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is ethyl (1R,1aS,1bR,2R,6aR)-1b,2-dimethyl-4,6-dioxo-1a,2,3,6a-tetrahydro-1H-cyclopropa[a]indene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,1aS,1bR,2R,6aR)-1b,2-dimethyl-4,6-dioxo-1a,2,3,6a-tetrahydro-1H-cyclopropa[a]indene-1-carboxylate
PubChem CID130297514
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Nameethyl (1R,1aS,1bR,2R,6aR)-1b,2-dimethyl-4,6-dioxo-1a,2,3,6a-tetrahydro-1H-cyclopropa[a]indene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C(=O)C3=CC(=O)C[C@@H](C)[C@]3(C)[C@H]12
InChIInChI=1S/C15H18O4/c1-4-19-14(18)11-10-12(11)15(3)7(2)5-8(16)6-9(15)13(10)17/h6-7,10-12H,4-5H2,1-3H3/t7-,10+,11+,12+,15+/m1/s1
InChIKeyWNYDCQRSTQIKPW-BWHGMOFSSA-N
XLogP1.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,1aS,1bR,2R,6aR)-1b,2-dimethyl-4,6-dioxo-1a,2,3,6a-tetrahydro-1H-cyclopropa[a]indene-1-carboxylate with MolForge

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Related Compounds

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CID 618393
ethyl (5S,6S)-3,5-dihexyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 134970313
methyl (1S,6S,8R,11R)-2-oxotetracyclo[6.3.1.01,6.06,11]dodeca-3,9-diene-11-carboxylate
CID 139037395
ethyl (1bR)-1a,4-dimethyl-5,6-dioxo-1,1b,2,5a-tetrahydrocyclopropa[a]indene-6a-carboxylate
CID 162405015
ethyl (1bS,5aR)-1a,4-dimethyl-5,6-dioxo-5a-(3-oxopropyl)-1b,2-dihydro-1H-cyclopropa[a]indene-6a-carboxylate
CID 162405016
Xnl8PU8jna
CID 15625101
Pregna-4,9(11)-diene-3,12-dione, 20-(acetyloxy)-
CID 22295149
[(8S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate
CID 56606286
[(6S,8S,10R,13S,14S,16S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate
CID 56627373
[(6S,8S,10R,13S,14S,16S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate
CID 56627863

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,1aS,1bR,2R,6aR)-1b,2-dimethyl-4,6-dioxo-1a,2,3,6a-tetrahydro-1H-cyclopropa[a]indene-1-carboxylate?
The IUPAC name of ethyl (1R,1aS,1bR,2R,6aR)-1b,2-dimethyl-4,6-dioxo-1a,2,3,6a-tetrahydro-1H-cyclopropa[a]indene-1-carboxylate (CID 130297514) is ethyl (1R,1aS,1bR,2R,6aR)-1b,2-dimethyl-4,6-dioxo-1a,2,3,6a-tetrahydro-1H-cyclopropa[a]indene-1-carboxylate.
What is the SMILES notation for ethyl (1R,1aS,1bR,2R,6aR)-1b,2-dimethyl-4,6-dioxo-1a,2,3,6a-tetrahydro-1H-cyclopropa[a]indene-1-carboxylate?
The canonical SMILES for ethyl (1R,1aS,1bR,2R,6aR)-1b,2-dimethyl-4,6-dioxo-1a,2,3,6a-tetrahydro-1H-cyclopropa[a]indene-1-carboxylate is CCOC(=O)[C@H]1[C@@H]2C(=O)C3=CC(=O)C[C@@H](C)[C@]3(C)[C@H]12.
What is the InChIKey of ethyl (1R,1aS,1bR,2R,6aR)-1b,2-dimethyl-4,6-dioxo-1a,2,3,6a-tetrahydro-1H-cyclopropa[a]indene-1-carboxylate?
The InChIKey is WNYDCQRSTQIKPW-BWHGMOFSSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-19-14(18)11-10-12(11)15(3)7(2)5-8(16)6-9(15)13(10)17/h6-7,10-12H,4-5H2,1-3H3/t7-,10+,11+,12+,15+/m1/s1.
What are the key properties of ethyl (1R,1aS,1bR,2R,6aR)-1b,2-dimethyl-4,6-dioxo-1a,2,3,6a-tetrahydro-1H-cyclopropa[a]indene-1-carboxylate?
ethyl (1R,1aS,1bR,2R,6aR)-1b,2-dimethyl-4,6-dioxo-1a,2,3,6a-tetrahydro-1H-cyclopropa[a]indene-1-carboxylate has a molecular weight of 262.30 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,1aS,1bR,2R,6aR)-1b,2-dimethyl-4,6-dioxo-1a,2,3,6a-tetrahydro-1H-cyclopropa[a]indene-1-carboxylate is sourced from PubChem (CID 130297514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).