ethane;methyl 5-ethoxy-5-methoxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate

C17H30O4 — CID 143399776

IUPACethane;methyl 5-ethoxy-5-methoxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate
SMILESCC.CCOC1(OC)CCCC2C(C(=O)OC)=CCCC21
InChIInChI=1S/C15H24O4.C2H6/c1-4-19-15(18-3)10-6-8-11-12(14(16)17-2)7-5-9-13(11)15;1-2/h7,11,13H,4-6,8-10H2,1-3H3;1-2H3
InChIKeyWUMBIJZCDSUFAW-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.70
Rot. Bonds4

About ethane;methyl 5-ethoxy-5-methoxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate

ethane;methyl 5-ethoxy-5-methoxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate (PubChem CID 143399776) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is ethane;methyl 5-ethoxy-5-methoxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-ethoxy-5-methoxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate
PubChem CID143399776
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Nameethane;methyl 5-ethoxy-5-methoxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate
SMILESCC.CCOC1(OC)CCCC2C(C(=O)OC)=CCCC21
InChIInChI=1S/C15H24O4.C2H6/c1-4-19-15(18-3)10-6-8-11-12(14(16)17-2)7-5-9-13(11)15;1-2/h7,11,13H,4-6,8-10H2,1-3H3;1-2H3
InChIKeyWUMBIJZCDSUFAW-UHFFFAOYSA-N
XLogP3.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethane;methyl 5-ethoxy-5-methoxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate with MolForge

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Related Compounds

(3aS,5S,5aS,9aR)-3a-methoxy-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione
CID 162976925
(3aS,5S,5aS,9aS)-3a-methoxy-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione
CID 162976926
(1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one
CID 139093733
methyl (1'S)-spiro[1,3-dioxolane-2,10'-tricyclo[6.2.2.01,6]dodec-4-ene]-5'-carboxylate
CID 146165747
methyl (4'aS,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-4aH-naphthalene]-1'-carboxylate
CID 162415429
[(5S,6S,11S)-6-ethyl-4,5-difluorooxy-9-methyl-8-oxo-2,3,4,4a,5,6,7,11,12,12a-decahydro-1H-benzo[10]annulen-11-yl] acetate
CID 143839990
methyl (4aR,5R,6S,7R,8aR)-7-acetyloxy-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 163096208
methyl (4aS,5S,6R,7S,8aS)-7-acetyloxy-5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 10339745
Ethyl 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 21032630
methyl (4'aR,8'aS)-2',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate
CID 58330120
methyl (4aR,8aS)-5-ethenyl-5-ethoxy-2-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 68307774
methyl 2'-(methoxymethoxy)spiro[1,3-dioxolane-2,5'-4,4a,6,7,8,8a-hexahydro-3H-naphthalene]-1'-carboxylate
CID 68307775

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-ethoxy-5-methoxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate?
The IUPAC name of ethane;methyl 5-ethoxy-5-methoxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate (CID 143399776) is ethane;methyl 5-ethoxy-5-methoxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate.
What is the SMILES notation for ethane;methyl 5-ethoxy-5-methoxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate?
The canonical SMILES for ethane;methyl 5-ethoxy-5-methoxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate is CC.CCOC1(OC)CCCC2C(C(=O)OC)=CCCC21.
What is the InChIKey of ethane;methyl 5-ethoxy-5-methoxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate?
The InChIKey is WUMBIJZCDSUFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4.C2H6/c1-4-19-15(18-3)10-6-8-11-12(14(16)17-2)7-5-9-13(11)15;1-2/h7,11,13H,4-6,8-10H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 5-ethoxy-5-methoxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate?
ethane;methyl 5-ethoxy-5-methoxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate has a molecular weight of 298.42 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-ethoxy-5-methoxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate is sourced from PubChem (CID 143399776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).