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

C20H30O3 — CID 163067590

IUPAC[(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@@H]1CC[C@@H](C)[C@@]2(C)C1=CC(=O)[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C20H30O3/c1-7-11(2)18(22)23-15-9-8-12(3)20(6)13(15)10-14(21)16-17(20)19(16,4)5/h10-12,15-17H,7-9H2,1-6H3/t11-,12-,15-,16-,17+,20+/m1/s1
InChIKeyGJIZSYSMPFMNED-CKTIHQIMSA-N
MW318.46 g/mol
LogP4.16
Rot. Bonds3

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

[(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2R)-2-methylbutanoate (PubChem CID 163067590) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is [(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2R)-2-methylbutanoate
PubChem CID163067590
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name[(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@@H]1CC[C@@H](C)[C@@]2(C)C1=CC(=O)[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C20H30O3/c1-7-11(2)18(22)23-15-9-8-12(3)20(6)13(15)10-14(21)16-17(20)19(16,4)5/h10-12,15-17H,7-9H2,1-6H3/t11-,12-,15-,16-,17+,20+/m1/s1
InChIKeyGJIZSYSMPFMNED-CKTIHQIMSA-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

Analyze [(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2R)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2R)-2-methylbutanoate (CID 163067590) is [(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@@H]1CC[C@@H](C)[C@@]2(C)C1=CC(=O)[C@@H]1[C@H]2C1(C)C.
What is the InChIKey of [(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2R)-2-methylbutanoate?
The InChIKey is GJIZSYSMPFMNED-CKTIHQIMSA-N. The full InChI is InChI=1S/C20H30O3/c1-7-11(2)18(22)23-15-9-8-12(3)20(6)13(15)10-14(21)16-17(20)19(16,4)5/h10-12,15-17H,7-9H2,1-6H3/t11-,12-,15-,16-,17+,20+/m1/s1.
What are the key properties of [(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2R)-2-methylbutanoate?
[(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2R)-2-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 [(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 163067590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).