methyl (4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

C16H26O2 — CID 10966934

IUPACmethyl (4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C
InChIInChI=1S/C16H26O2/c1-11-7-8-12-15(2,3)9-6-10-16(12,4)13(11)14(17)18-5/h12H,6-10H2,1-5H3/t12-,16-/m1/s1
InChIKeyNIBBGTHIZDZYQX-MLGOLLRUSA-N
MW250.38 g/mol
LogP4.10
Rot. Bonds1

About methyl (4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

methyl (4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 10966934) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is methyl (4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID10966934
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Namemethyl (4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C
InChIInChI=1S/C16H26O2/c1-11-7-8-12-15(2,3)9-6-10-16(12,4)13(11)14(17)18-5/h12H,6-10H2,1-5H3/t12-,16-/m1/s1
InChIKeyNIBBGTHIZDZYQX-MLGOLLRUSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl (4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

Methyl (1S,4aR,5S,8aR)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate
CID 161721
(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 15965493
1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
(1S,4aR,5S)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 23928101
methyl 1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 14845503
Methyl isocostate
CID 14756392
Proversilin A
CID 57509385
[(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
CID 10613596
7-Ketoisodrimenin
CID 13281820
Confertifoline
CID 435751
(+)-Confertifolin
CID 442187
methyl 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoate
CID 11139489

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (CID 10966934) is methyl (4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is COC(=O)C1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C.
What is the InChIKey of methyl (4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The InChIKey is NIBBGTHIZDZYQX-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H26O2/c1-11-7-8-12-15(2,3)9-6-10-16(12,4)13(11)14(17)18-5/h12H,6-10H2,1-5H3/t12-,16-/m1/s1.
What are the key properties of methyl (4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
methyl (4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate has a molecular weight of 250.38 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 10966934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).