dimethyl (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate

C17H26O4 — CID 14240028

IUPACdimethyl (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1
InChIInChI=1S/C17H26O4/c1-16(2)9-6-10-17(3)12(16)8-7-11(14(18)20-4)13(17)15(19)21-5/h12H,6-10H2,1-5H3/t12-,17-/m0/s1
InChIKeyYYRKLIBMJPVYGR-SJCJKPOMSA-N
MW294.39 g/mol
LogP3.26
Rot. Bonds2

About dimethyl (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate

dimethyl (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate (PubChem CID 14240028) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is dimethyl (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate
PubChem CID14240028
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namedimethyl (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1
InChIInChI=1S/C17H26O4/c1-16(2)9-6-10-17(3)12(16)8-7-11(14(18)20-4)13(17)15(19)21-5/h12H,6-10H2,1-5H3/t12-,17-/m0/s1
InChIKeyYYRKLIBMJPVYGR-SJCJKPOMSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate 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
16-Acetoxy-6-oxo-7,13-labdadien-15-oic acid
CID 45359949
(E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
CID 45359950
(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
1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 14806212
Pinusolidic Acid
CID 25880646
(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
(1S,4aS,5R)-1,4a-Dimethyl-6-oxo-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 9997895
(4aS,5R,6S,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 101321350
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate?
The IUPAC name of dimethyl (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate (CID 14240028) is dimethyl (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1.
What is the InChIKey of dimethyl (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate?
The InChIKey is YYRKLIBMJPVYGR-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H26O4/c1-16(2)9-6-10-17(3)12(16)8-7-11(14(18)20-4)13(17)15(19)21-5/h12H,6-10H2,1-5H3/t12-,17-/m0/s1.
What are the key properties of dimethyl (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate?
dimethyl (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate is sourced from PubChem (CID 14240028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).