tert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate

C14H20O3 — CID 102319388

IUPACtert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate
SMILESCC(C)(C)OC(=O)C12C=CC(=O)CC1CCC2
InChIInChI=1S/C14H20O3/c1-13(2,3)17-12(16)14-7-4-5-10(14)9-11(15)6-8-14/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeyANXWCZBYTMCJTQ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.64
Rot. Bonds1

About tert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate

tert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate (PubChem CID 102319388) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate
PubChem CID102319388
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nametert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate
SMILESCC(C)(C)OC(=O)C12C=CC(=O)CC1CCC2
InChIInChI=1S/C14H20O3/c1-13(2,3)17-12(16)14-7-4-5-10(14)9-11(15)6-8-14/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeyANXWCZBYTMCJTQ-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235
ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127042638
[(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate
CID 163186701
Ethyl 7-methyl-9-oxospiro[4.5]dec-7-ene-6-carboxylate
CID 68724534
methyl 2-[2-methyl-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 151386030
Tert-butyl 7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate
CID 102319395
methyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate
CID 134966011
methyl (1S,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate
CID 135042821
(3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione
CID 139095225
(3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione
CID 139095226
methyl (1R,6R)-6-methyl-4-oxo-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate
CID 164680824
methyl (3aR,4S,7R,7aR)-7-methyl-1-oxo-2,3,3a,4,7,7a-hexahydroindene-4-carboxylate
CID 101604060

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate?
The IUPAC name of tert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate (CID 102319388) is tert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for tert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate?
The canonical SMILES for tert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate is CC(C)(C)OC(=O)C12C=CC(=O)CC1CCC2.
What is the InChIKey of tert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate?
The InChIKey is ANXWCZBYTMCJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(2,3)17-12(16)14-7-4-5-10(14)9-11(15)6-8-14/h6,8,10H,4-5,7,9H2,1-3H3.
What are the key properties of tert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate?
tert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 102319388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).