(1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl) 3-methylbutanoate

C20H30O3 — CID 22297252

IUPAC(1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl) 3-methylbutanoate
SMILESCC(C)CC(=O)OC1CCC(C)C2(C)C1=CC(=O)C1C2C1(C)C
InChIInChI=1S/C20H30O3/c1-11(2)9-16(22)23-15-8-7-12(3)20(6)13(15)10-14(21)17-18(20)19(17,4)5/h10-12,15,17-18H,7-9H2,1-6H3
InChIKeyPTYVAENMFGJFCK-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.16
Rot. Bonds3

About (1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl) 3-methylbutanoate

(1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl) 3-methylbutanoate (PubChem CID 22297252) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl) 3-methylbutanoate
PubChem CID22297252
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl) 3-methylbutanoate
SMILESCC(C)CC(=O)OC1CCC(C)C2(C)C1=CC(=O)C1C2C1(C)C
InChIInChI=1S/C20H30O3/c1-11(2)9-16(22)23-15-8-7-12(3)20(6)13(15)10-14(21)17-18(20)19(17,4)5/h10-12,15,17-18H,7-9H2,1-6H3
InChIKeyPTYVAENMFGJFCK-UHFFFAOYSA-N
XLogP4.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 25179732
[(1aS,4S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2S)-2-methoxy-2-phenylacetate
CID 25179929
(1aR)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 171338423
(1aS,7R,7aR,7bR)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 21124439
[(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate
CID 162896404
[(1S,5R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate
CID 23305113
[(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate
CID 14287053
[(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate
CID 11834749
dicyclopropylmethyl 3-methylbutanoate
CID 58845712
cyclohex-2-en-1-yl 3-methylbutanoate
CID 3016266
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162866122
1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 71447340

Frequently Asked Questions

What is the IUPAC name of (1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl) 3-methylbutanoate?
The IUPAC name of (1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl) 3-methylbutanoate (CID 22297252) is (1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl) 3-methylbutanoate.
What is the SMILES notation for (1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl) 3-methylbutanoate?
The canonical SMILES for (1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl) 3-methylbutanoate is CC(C)CC(=O)OC1CCC(C)C2(C)C1=CC(=O)C1C2C1(C)C.
What is the InChIKey of (1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl) 3-methylbutanoate?
The InChIKey is PTYVAENMFGJFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-11(2)9-16(22)23-15-8-7-12(3)20(6)13(15)10-14(21)17-18(20)19(17,4)5/h10-12,15,17-18H,7-9H2,1-6H3.
What are the key properties of (1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl) 3-methylbutanoate?
(1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl) 3-methylbutanoate has a molecular weight of 318.46 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl) 3-methylbutanoate is sourced from PubChem (CID 22297252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).