methyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C19H28O3 — CID 163038545

IUPACmethyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)C(Cc3ccoc3)CCCC12
InChIInChI=1S/C19H28O3/c1-18-9-5-10-19(2,17(20)21-3)16(18)7-4-6-15(18)12-14-8-11-22-13-14/h8,11,13,15-16H,4-7,9-10,12H2,1-3H3
InChIKeyVKIGFTLNTKUXNT-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.61
Rot. Bonds3

About methyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

methyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 163038545) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is methyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID163038545
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Namemethyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)C(Cc3ccoc3)CCCC12
InChIInChI=1S/C19H28O3/c1-18-9-5-10-19(2,17(20)21-3)16(18)7-4-6-15(18)12-14-8-11-22-13-14/h8,11,13,15-16H,4-7,9-10,12H2,1-3H3
InChIKeyVKIGFTLNTKUXNT-UHFFFAOYSA-N
XLogP4.61
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

methyl 5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 73197781
methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 102122115
methyl (1R,2R,3S,3aR,4S,7aR)-1-[2-(furan-3-yl)-2-oxoethyl]-3-hydroxy-2-(hydroxymethyl)-2,4,7a-trimethyl-1,3,3a,5,6,7-hexahydroindene-4-carboxylate
CID 132584534
(1S,4aR,5S,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11869600
methyl 4a-formyl-5-[2-(furan-3-yl)-2-oxoethyl]-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 163020706
methyl (1R,4aR)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 59678403
methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-14,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 24885102
methyl (1S,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 163024991
(1S,4aR,5S,8aR)-N-(2-aminoethyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
CID 169409560
methyl (1R,4aR,5S,6R,8aS)-6-(acetyloxymethyl)-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 11875693
(1S,4aS,5R,8aS)-N,N-diethyl-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
CID 122195549
1-(4,4-dimethylcyclohexyl)-N-(furan-3-ylmethyl)methanamine
CID 115774680

Frequently Asked Questions

What is the IUPAC name of methyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of methyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 163038545) is methyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is COC(=O)C1(C)CCCC2(C)C(Cc3ccoc3)CCCC12.
What is the InChIKey of methyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is VKIGFTLNTKUXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-18-9-5-10-19(2,17(20)21-3)16(18)7-4-6-15(18)12-14-8-11-22-13-14/h8,11,13,15-16H,4-7,9-10,12H2,1-3H3.
What are the key properties of methyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
methyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 163038545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).