methyl 5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C21H32O4 — CID 73197781

IUPACmethyl 5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)C(CCc3ccoc3)C(CO)CCC12
InChIInChI=1S/C21H32O4/c1-20-10-4-11-21(2,19(23)24-3)18(20)8-6-16(13-22)17(20)7-5-15-9-12-25-14-15/h9,12,14,16-18,22H,4-8,10-11,13H2,1-3H3
InChIKeyPTORJJANMCYDLB-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.22
Rot. Bonds5

About methyl 5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

methyl 5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 73197781) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl 5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID73197781
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl 5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)C(CCc3ccoc3)C(CO)CCC12
InChIInChI=1S/C21H32O4/c1-20-10-4-11-21(2,19(23)24-3)18(20)8-6-16(13-22)17(20)7-5-15-9-12-25-14-15/h9,12,14,16-18,22H,4-8,10-11,13H2,1-3H3
InChIKeyPTORJJANMCYDLB-UHFFFAOYSA-N
XLogP4.22
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 163038545
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
(1R,2S,4aR,4bS,8aS,10aS)-1-[2-(furan-3-yl)ethyl]-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-2-ol
CID 71681688
(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
(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 (1S,4aR,5S,6S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-6-formyl-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10649687
(1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
CID 10840118
(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
N-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
CID 5093733
methyl (4S,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-6-(hydroxymethyl)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate
CID 10383128
methyl 2-[[(1S,4aR,5S,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]amino]acetate
CID 171118151
methyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134970540

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of 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) is methyl 5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl 5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl 5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is COC(=O)C1(C)CCCC2(C)C(CCc3ccoc3)C(CO)CCC12.
What is the InChIKey of methyl 5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is PTORJJANMCYDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-20-10-4-11-21(2,19(23)24-3)18(20)8-6-16(13-22)17(20)7-5-15-9-12-25-14-15/h9,12,14,16-18,22H,4-8,10-11,13H2,1-3H3.
What are the key properties of methyl 5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
methyl 5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 348.48 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 73197781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).