dimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate

C16H22O4 — CID 14611182

IUPACdimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate
SMILESCOC(=O)C1=CC=C2[C@H](CCCC2(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C16H22O4/c1-16(2)9-5-6-10-12(16)8-7-11(14(17)19-3)13(10)15(18)20-4/h7-8,10,13H,5-6,9H2,1-4H3/t10-,13-/m0/s1
InChIKeyJAEBVPKJQWUINW-GWCFXTLKSA-N
MW278.35 g/mol
LogP2.64
Rot. Bonds2

About dimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate

dimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate (PubChem CID 14611182) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate
PubChem CID14611182
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate
SMILESCOC(=O)C1=CC=C2[C@H](CCCC2(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C16H22O4/c1-16(2)9-5-6-10-12(16)8-7-11(14(17)19-3)13(10)15(18)20-4/h7-8,10,13H,5-6,9H2,1-4H3/t10-,13-/m0/s1
InChIKeyJAEBVPKJQWUINW-GWCFXTLKSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate (CID 14611182) is dimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate is COC(=O)C1=CC=C2[C@H](CCCC2(C)C)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate?
The InChIKey is JAEBVPKJQWUINW-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H22O4/c1-16(2)9-5-6-10-12(16)8-7-11(14(17)19-3)13(10)15(18)20-4/h7-8,10,13H,5-6,9H2,1-4H3/t10-,13-/m0/s1.
What are the key properties of dimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate?
dimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate is sourced from PubChem (CID 14611182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).