methyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate

C17H24O3 — CID 794893

IUPACmethyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate
SMILESCOC(=O)CC1=C(C)C(=O)C=C2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C17H24O3/c1-11-12(9-15(19)20-5)17(4)8-6-7-16(2,3)14(17)10-13(11)18/h10H,6-9H2,1-5H3/t17-/m1/s1
InChIKeyLSPIOZBHWPANRN-QGZVFWFLSA-N
MW276.38 g/mol
LogP3.59
Rot. Bonds2

About methyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate

methyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate (PubChem CID 794893) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate
PubChem CID794893
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Namemethyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate
SMILESCOC(=O)CC1=C(C)C(=O)C=C2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C17H24O3/c1-11-12(9-15(19)20-5)17(4)8-6-7-16(2,3)14(17)10-13(11)18/h10H,6-9H2,1-5H3/t17-/m1/s1
InChIKeyLSPIOZBHWPANRN-QGZVFWFLSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate?
The IUPAC name of methyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate (CID 794893) is methyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate?
The canonical SMILES for methyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate is COC(=O)CC1=C(C)C(=O)C=C2C(C)(C)CCC[C@@]21C.
What is the InChIKey of methyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate?
The InChIKey is LSPIOZBHWPANRN-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H24O3/c1-11-12(9-15(19)20-5)17(4)8-6-7-16(2,3)14(17)10-13(11)18/h10H,6-9H2,1-5H3/t17-/m1/s1.
What are the key properties of methyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate?
methyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate has a molecular weight of 276.38 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate is sourced from PubChem (CID 794893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).