methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate

C19H30O3 — CID 11438207

IUPACmethyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=O
InChIInChI=1S/C19H30O3/c1-13(20)7-9-15-14(17(21)22-5)8-10-16-18(2,3)11-6-12-19(15,16)4/h8,15-16H,6-7,9-12H2,1-5H3/t15-,16-,19+/m0/s1
InChIKeyKOWTYRBLKDLHLN-TXPKVOOTSA-N
MW306.45 g/mol
LogP4.31
Rot. Bonds4

About methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate

methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate (PubChem CID 11438207) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
PubChem CID11438207
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namemethyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=O
InChIInChI=1S/C19H30O3/c1-13(20)7-9-15-14(17(21)22-5)8-10-16-18(2,3)11-6-12-19(15,16)4/h8,15-16H,6-7,9-12H2,1-5H3/t15-,16-,19+/m0/s1
InChIKeyKOWTYRBLKDLHLN-TXPKVOOTSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-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 (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 163058690
methyl 5,5,8a-trimethyl-1-[3-methyl-5-(2-methylpropanoyloxy)pentyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 162957806
(Z)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-one
CID 91659268
8-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-one
CID 7075679
4-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 162878409
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
[3-(acetyloxymethyl)-5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enyl] acetate
CID 162905276
[(Z)-5-[(1S,4aS,8aR)-2-(acetyloxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 163044346
methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 14264209
[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 23111091
(1S,8aS)-1-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 50908573
(1R,4aS,8aS)-5,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 100958597

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate (CID 11438207) is methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate is COC(=O)C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=O.
What is the InChIKey of methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate?
The InChIKey is KOWTYRBLKDLHLN-TXPKVOOTSA-N. The full InChI is InChI=1S/C19H30O3/c1-13(20)7-9-15-14(17(21)22-5)8-10-16-18(2,3)11-6-12-19(15,16)4/h8,15-16H,6-7,9-12H2,1-5H3/t15-,16-,19+/m0/s1.
What are the key properties of methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate?
methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate has a molecular weight of 306.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 11438207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).