ethyl (1aR,3aR,7aR)-3a,7,7-trimethyl-2-oxo-3,4,5,6-tetrahydro-1H-cyclopropa[i]indene-1a-carboxylate

C16H24O3 — CID 11369086

IUPACethyl (1aR,3aR,7aR)-3a,7,7-trimethyl-2-oxo-3,4,5,6-tetrahydro-1H-cyclopropa[i]indene-1a-carboxylate
SMILESCCOC(=O)[C@]12C[C@]13C(C)(C)CCC[C@]3(C)CC2=O
InChIInChI=1S/C16H24O3/c1-5-19-12(18)15-10-16(15)13(2,3)7-6-8-14(16,4)9-11(15)17/h5-10H2,1-4H3/t14-,15-,16-/m1/s1
InChIKeyJJWSLOCLUVJBIB-BZUAXINKSA-N
MW264.36 g/mol
LogP3.12
Rot. Bonds2

About ethyl (1aR,3aR,7aR)-3a,7,7-trimethyl-2-oxo-3,4,5,6-tetrahydro-1H-cyclopropa[i]indene-1a-carboxylate

ethyl (1aR,3aR,7aR)-3a,7,7-trimethyl-2-oxo-3,4,5,6-tetrahydro-1H-cyclopropa[i]indene-1a-carboxylate (PubChem CID 11369086) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is ethyl (1aR,3aR,7aR)-3a,7,7-trimethyl-2-oxo-3,4,5,6-tetrahydro-1H-cyclopropa[i]indene-1a-carboxylate.

Molecular Properties

Compound Nameethyl (1aR,3aR,7aR)-3a,7,7-trimethyl-2-oxo-3,4,5,6-tetrahydro-1H-cyclopropa[i]indene-1a-carboxylate
PubChem CID11369086
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Nameethyl (1aR,3aR,7aR)-3a,7,7-trimethyl-2-oxo-3,4,5,6-tetrahydro-1H-cyclopropa[i]indene-1a-carboxylate
SMILESCCOC(=O)[C@]12C[C@]13C(C)(C)CCC[C@]3(C)CC2=O
InChIInChI=1S/C16H24O3/c1-5-19-12(18)15-10-16(15)13(2,3)7-6-8-14(16,4)9-11(15)17/h5-10H2,1-4H3/t14-,15-,16-/m1/s1
InChIKeyJJWSLOCLUVJBIB-BZUAXINKSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,6S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxo-14-pentacyclo[8.7.0.02,7.06,8.011,15]heptadecanyl] acetate
CID 90678225
methyl 3-[(1S,5S,8R,9R,10R)-4-acetyl-5,9-dimethyl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate
CID 44576148
[(5S,8R,9S,14S)-17-acetyl-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 76311412
[(5S,8R,9S,10S,13R,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 76327929
1-(10,13-Dimethyl-3-oxoperhydrocyclopenta[a]phenanthren-17-yl)ethyl acetate
CID 2825571
3-Oxopregnan-20-yl acetate
CID 541039
1-[(5R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 156609893
[3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate
CID 11770863
2-Oxa-5-alpha-androstane-3,17-dione
CID 58356581
6-Ketocholestanyl acetate
CID 70248617
7-Ketocholestanyl acetate
CID 129669418
ethyl (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 132085152

Frequently Asked Questions

What is the IUPAC name of ethyl (1aR,3aR,7aR)-3a,7,7-trimethyl-2-oxo-3,4,5,6-tetrahydro-1H-cyclopropa[i]indene-1a-carboxylate?
The IUPAC name of ethyl (1aR,3aR,7aR)-3a,7,7-trimethyl-2-oxo-3,4,5,6-tetrahydro-1H-cyclopropa[i]indene-1a-carboxylate (CID 11369086) is ethyl (1aR,3aR,7aR)-3a,7,7-trimethyl-2-oxo-3,4,5,6-tetrahydro-1H-cyclopropa[i]indene-1a-carboxylate.
What is the SMILES notation for ethyl (1aR,3aR,7aR)-3a,7,7-trimethyl-2-oxo-3,4,5,6-tetrahydro-1H-cyclopropa[i]indene-1a-carboxylate?
The canonical SMILES for ethyl (1aR,3aR,7aR)-3a,7,7-trimethyl-2-oxo-3,4,5,6-tetrahydro-1H-cyclopropa[i]indene-1a-carboxylate is CCOC(=O)[C@]12C[C@]13C(C)(C)CCC[C@]3(C)CC2=O.
What is the InChIKey of ethyl (1aR,3aR,7aR)-3a,7,7-trimethyl-2-oxo-3,4,5,6-tetrahydro-1H-cyclopropa[i]indene-1a-carboxylate?
The InChIKey is JJWSLOCLUVJBIB-BZUAXINKSA-N. The full InChI is InChI=1S/C16H24O3/c1-5-19-12(18)15-10-16(15)13(2,3)7-6-8-14(16,4)9-11(15)17/h5-10H2,1-4H3/t14-,15-,16-/m1/s1.
What are the key properties of ethyl (1aR,3aR,7aR)-3a,7,7-trimethyl-2-oxo-3,4,5,6-tetrahydro-1H-cyclopropa[i]indene-1a-carboxylate?
ethyl (1aR,3aR,7aR)-3a,7,7-trimethyl-2-oxo-3,4,5,6-tetrahydro-1H-cyclopropa[i]indene-1a-carboxylate has a molecular weight of 264.36 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1aR,3aR,7aR)-3a,7,7-trimethyl-2-oxo-3,4,5,6-tetrahydro-1H-cyclopropa[i]indene-1a-carboxylate is sourced from PubChem (CID 11369086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).