dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate

C14H14O4 — CID 89335512

IUPACdimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate
SMILESCOC(=O)C1=CC2=CC=C(C(=O)OC)C[C@H]2C=C1
InChIInChI=1S/C14H14O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11/h3-7,10H,8H2,1-2H3/t10-/m1/s1
InChIKeyWBQNPUNHDYIRRR-SNVBAGLBSA-N
MW246.26 g/mol
LogP1.70
Rot. Bonds2

About dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate

dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate (PubChem CID 89335512) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate
PubChem CID89335512
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namedimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate
SMILESCOC(=O)C1=CC2=CC=C(C(=O)OC)C[C@H]2C=C1
InChIInChI=1S/C14H14O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11/h3-7,10H,8H2,1-2H3/t10-/m1/s1
InChIKeyWBQNPUNHDYIRRR-SNVBAGLBSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate?
The IUPAC name of dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate (CID 89335512) is dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate.
What is the SMILES notation for dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate?
The canonical SMILES for dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate is COC(=O)C1=CC2=CC=C(C(=O)OC)C[C@H]2C=C1.
What is the InChIKey of dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate?
The InChIKey is WBQNPUNHDYIRRR-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H14O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11/h3-7,10H,8H2,1-2H3/t10-/m1/s1.
What are the key properties of dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate?
dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate has a molecular weight of 246.26 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (8aS)-1,8a-dihydronaphthalene-2,6-dicarboxylate is sourced from PubChem (CID 89335512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).