methyl (1R,4aR,8aS)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C14H22O3 — CID 11020961

IUPACmethyl (1R,4aR,8aS)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)C(=O)CCC[C@@H]21
InChIInChI=1S/C14H22O3/c1-13-8-5-9-14(2,12(16)17-3)10(13)6-4-7-11(13)15/h10H,4-9H2,1-3H3/t10-,13+,14+/m0/s1
InChIKeyCAHXHHSDZZIAQE-ZLKJLUDKSA-N
MW238.33 g/mol
LogP2.73
Rot. Bonds1

About methyl (1R,4aR,8aS)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl (1R,4aR,8aS)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 11020961) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl (1R,4aR,8aS)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,8aS)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID11020961
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl (1R,4aR,8aS)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)C(=O)CCC[C@@H]21
InChIInChI=1S/C14H22O3/c1-13-8-5-9-14(2,12(16)17-3)10(13)6-4-7-11(13)15/h10H,4-9H2,1-3H3/t10-,13+,14+/m0/s1
InChIKeyCAHXHHSDZZIAQE-ZLKJLUDKSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,8aS)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,8aS)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 11020961) is methyl (1R,4aR,8aS)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,8aS)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,8aS)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)C(=O)CCC[C@@H]21.
What is the InChIKey of methyl (1R,4aR,8aS)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is CAHXHHSDZZIAQE-ZLKJLUDKSA-N. The full InChI is InChI=1S/C14H22O3/c1-13-8-5-9-14(2,12(16)17-3)10(13)6-4-7-11(13)15/h10H,4-9H2,1-3H3/t10-,13+,14+/m0/s1.
What are the key properties of methyl (1R,4aR,8aS)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl (1R,4aR,8aS)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,8aS)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 11020961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).