methyl (1S,4aS,5R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate

C17H24O5 — CID 500882

IUPACmethyl (1S,4aS,5R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)C[C@H]1C(=O)C=C[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC
InChIInChI=1S/C17H24O5/c1-16-8-5-9-17(2,15(20)22-4)13(16)7-6-12(18)11(16)10-14(19)21-3/h6-7,11,13H,5,8-10H2,1-4H3/t11-,13+,16+,17-/m0/s1
InChIKeyMCDOLXWSXGKCKB-AADNMHCOSA-N
MW308.37 g/mol
LogP2.29
Rot. Bonds3

About methyl (1S,4aS,5R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate

methyl (1S,4aS,5R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate (PubChem CID 500882) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is methyl (1S,4aS,5R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,5R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate
PubChem CID500882
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namemethyl (1S,4aS,5R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)C[C@H]1C(=O)C=C[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC
InChIInChI=1S/C17H24O5/c1-16-8-5-9-17(2,15(20)22-4)13(16)7-6-12(18)11(16)10-14(19)21-3/h6-7,11,13H,5,8-10H2,1-4H3/t11-,13+,16+,17-/m0/s1
InChIKeyMCDOLXWSXGKCKB-AADNMHCOSA-N
XLogP2.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,4aS,5R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate with MolForge

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Related Compounds

(1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxo-pentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 3009628
1,2,4b-Trimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442756
2,4b-Dimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442760
methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
CID 155532075
methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
CID 162648018
(1R,4aR,4bR,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
CID 156021474
15,16-bisnor-13-oxo-8(17),11Elabdadien-19-oic acid
CID 10085628
Methyl (4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-Heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,12b,13,14b-octadecahydropicene-4a-carboxylate
CID 15863790
Methyl (2,5,5,8a-tetramethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl)acetate
CID 2850485
dimethyl (1S,4R,5R,9R,10R,12S,13S,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-14,18-diene-5,13-dicarboxylate
CID 12016115
methyl (1S,4R,5R,9R,10R,12R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylate
CID 12184196
methyl (1S,4R,5R,9R,10R,12S)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13(18),15,19-triene-5-carboxylate
CID 12184197

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,5R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,5R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate (CID 500882) is methyl (1S,4aS,5R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,5R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,5R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate is COC(=O)C[C@H]1C(=O)C=C[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC.
What is the InChIKey of methyl (1S,4aS,5R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The InChIKey is MCDOLXWSXGKCKB-AADNMHCOSA-N. The full InChI is InChI=1S/C17H24O5/c1-16-8-5-9-17(2,15(20)22-4)13(16)7-6-12(18)11(16)10-14(19)21-3/h6-7,11,13H,5,8-10H2,1-4H3/t11-,13+,16+,17-/m0/s1.
What are the key properties of methyl (1S,4aS,5R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate?
methyl (1S,4aS,5R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,5R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 500882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).