methyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C21H36O3 — CID 134970540

IUPACmethyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)C(CCC(=O)C(C)C)C(C)CCC21
InChIInChI=1S/C21H36O3/c1-14(2)17(22)10-9-16-15(3)8-11-18-20(16,4)12-7-13-21(18,5)19(23)24-6/h14-16,18H,7-13H2,1-6H3/t15?,16?,18?,20-,21-/m1/s1
InChIKeyZSXZXKJZSCWKAK-HGEUUBDMSA-N
MW336.52 g/mol
LogP5.02
Rot. Bonds5

About methyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

methyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 134970540) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is methyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID134970540
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Namemethyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)C(CCC(=O)C(C)C)C(C)CCC21
InChIInChI=1S/C21H36O3/c1-14(2)17(22)10-9-16-15(3)8-11-18-20(16,4)12-7-13-21(18,5)19(23)24-6/h14-16,18H,7-13H2,1-6H3/t15?,16?,18?,20-,21-/m1/s1
InChIKeyZSXZXKJZSCWKAK-HGEUUBDMSA-N
XLogP5.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

methyl (1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 134442674
methyl (1R,4aR,4bS,7R,8aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 21116461
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methylpent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10903245
(4S)-6-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-4-methylhexanamide
CID 67614500
methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 578287
methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 534680
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,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162959988
ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate
CID 58667500
(1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 73351871
methyl (1S,4aR,5S,8aR)-5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162968071
methyl 5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 15602381

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of 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) is methyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)C(CCC(=O)C(C)C)C(C)CCC21.
What is the InChIKey of methyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is ZSXZXKJZSCWKAK-HGEUUBDMSA-N. The full InChI is InChI=1S/C21H36O3/c1-14(2)17(22)10-9-16-15(3)8-11-18-20(16,4)12-7-13-21(18,5)19(23)24-6/h14-16,18H,7-13H2,1-6H3/t15?,16?,18?,20-,21-/m1/s1.
What are the key properties of methyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
methyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 336.52 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 134970540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).