[(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate

C17H26O3 — CID 125114016

IUPAC[(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H](C)[C@@]2(C)[C@@H]1CC(=O)[C@H]1[C@@H]2C1(C)C
InChIInChI=1S/C17H26O3/c1-9-6-7-13(20-10(2)18)11-8-12(19)14-15(16(14,3)4)17(9,11)5/h9,11,13-15H,6-8H2,1-5H3/t9-,11-,13-,14+,15-,17+/m1/s1
InChIKeyYGSGLQWBMKASGJ-OAEZYBRGSA-N
MW278.39 g/mol
LogP3.22
Rot. Bonds1

About [(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate

[(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate (PubChem CID 125114016) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate.

Molecular Properties

Compound Name[(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate
PubChem CID125114016
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H](C)[C@@]2(C)[C@@H]1CC(=O)[C@H]1[C@@H]2C1(C)C
InChIInChI=1S/C17H26O3/c1-9-6-7-13(20-10(2)18)11-8-12(19)14-15(16(14,3)4)17(9,11)5/h9,11,13-15H,6-8H2,1-5H3/t9-,11-,13-,14+,15-,17+/m1/s1
InChIKeyYGSGLQWBMKASGJ-OAEZYBRGSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate with MolForge

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Related Compounds

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[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
CID 3086252
[(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate
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(17-acetyloxy-4-methoxy-13-methyl-16-oxo-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 123359784
(2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate
CID 13013140
[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
CID 91752707
[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 13094010
[3,4a,5-trimethyl-4-(2-methylbut-2-enoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
CID 162881892
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
(4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate
CID 162952387
[(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
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(2-methoxycyclobutyl) acetate
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Frequently Asked Questions

What is the IUPAC name of [(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate?
The IUPAC name of [(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate (CID 125114016) is [(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate.
What is the SMILES notation for [(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate?
The canonical SMILES for [(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate is CC(=O)O[C@@H]1CC[C@@H](C)[C@@]2(C)[C@@H]1CC(=O)[C@H]1[C@@H]2C1(C)C.
What is the InChIKey of [(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate?
The InChIKey is YGSGLQWBMKASGJ-OAEZYBRGSA-N. The full InChI is InChI=1S/C17H26O3/c1-9-6-7-13(20-10(2)18)11-8-12(19)14-15(16(14,3)4)17(9,11)5/h9,11,13-15H,6-8H2,1-5H3/t9-,11-,13-,14+,15-,17+/m1/s1.
What are the key properties of [(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate?
[(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate is sourced from PubChem (CID 125114016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).