methyl (4aS,5S,8aS)-5-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate

C13H18O3 — CID 134900824

IUPACmethyl (4aS,5S,8aS)-5-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12CC=CC[C@@H]1C(=O)CC[C@@H]2C
InChIInChI=1S/C13H18O3/c1-9-6-7-11(14)10-5-3-4-8-13(9,10)12(15)16-2/h3-4,9-10H,5-8H2,1-2H3/t9-,10+,13-/m0/s1
InChIKeyBAEIGUPCYBOINZ-CWSCBRNRSA-N
MW222.28 g/mol
LogP2.11
Rot. Bonds1

About methyl (4aS,5S,8aS)-5-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate

methyl (4aS,5S,8aS)-5-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate (PubChem CID 134900824) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (4aS,5S,8aS)-5-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5S,8aS)-5-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate
PubChem CID134900824
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (4aS,5S,8aS)-5-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12CC=CC[C@@H]1C(=O)CC[C@@H]2C
InChIInChI=1S/C13H18O3/c1-9-6-7-11(14)10-5-3-4-8-13(9,10)12(15)16-2/h3-4,9-10H,5-8H2,1-2H3/t9-,10+,13-/m0/s1
InChIKeyBAEIGUPCYBOINZ-CWSCBRNRSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4aS,5S,8aS)-5-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate with MolForge

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Related Compounds

methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
CID 162648018
Oblongolide
CID 176630
Labd-7-en-15-oic acid, methyl ester
CID 605617
Methyl 1-methyl-4-(1-methylethyl)bicyclo(2.2.2)oct-5-ene-2-carboxylate
CID 106713
methyl (1S,4aS,10aR)-1,4a-dimethyl-5,6-dioxo-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 145980417
methyl 3-[(1S,2S,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate
CID 21635002
methyl (1R,4aS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 13877500
Labd-7-en-15-oic acid, 6-oxo-, methyl ester
CID 630546
[(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate
CID 45258435
6-Ketostearoyldrim
CID 139588267
methyl (1R,4aR,8R,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,5,6,7,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 44338952
methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 60168016

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,5S,8aS)-5-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate?
The IUPAC name of methyl (4aS,5S,8aS)-5-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate (CID 134900824) is methyl (4aS,5S,8aS)-5-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,5S,8aS)-5-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate?
The canonical SMILES for methyl (4aS,5S,8aS)-5-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate is COC(=O)[C@]12CC=CC[C@@H]1C(=O)CC[C@@H]2C.
What is the InChIKey of methyl (4aS,5S,8aS)-5-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate?
The InChIKey is BAEIGUPCYBOINZ-CWSCBRNRSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-6-7-11(14)10-5-3-4-8-13(9,10)12(15)16-2/h3-4,9-10H,5-8H2,1-2H3/t9-,10+,13-/m0/s1.
What are the key properties of methyl (4aS,5S,8aS)-5-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate?
methyl (4aS,5S,8aS)-5-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5S,8aS)-5-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate is sourced from PubChem (CID 134900824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).