dimethyl (1R,2S)-3,4-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1,2-dicarboxylate

C16H24O4 — CID 134861043

IUPACdimethyl (1R,2S)-3,4-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C2CCCCC2=C(C)C(C)[C@@H]1C(=O)OC
InChIInChI=1S/C16H24O4/c1-9-10(2)13(15(17)19-3)14(16(18)20-4)12-8-6-5-7-11(9)12/h10,12-14H,5-8H2,1-4H3/t10?,12?,13-,14+/m0/s1
InChIKeyRVAUTQSDFGYNQV-AKUTZHFWSA-N
MW280.36 g/mol
LogP2.72
Rot. Bonds2

About dimethyl (1R,2S)-3,4-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1,2-dicarboxylate

dimethyl (1R,2S)-3,4-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1,2-dicarboxylate (PubChem CID 134861043) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is dimethyl (1R,2S)-3,4-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S)-3,4-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1,2-dicarboxylate
PubChem CID134861043
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namedimethyl (1R,2S)-3,4-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C2CCCCC2=C(C)C(C)[C@@H]1C(=O)OC
InChIInChI=1S/C16H24O4/c1-9-10(2)13(15(17)19-3)14(16(18)20-4)12-8-6-5-7-11(9)12/h10,12-14H,5-8H2,1-4H3/t10?,12?,13-,14+/m0/s1
InChIKeyRVAUTQSDFGYNQV-AKUTZHFWSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S)-3,4-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2S)-3,4-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1,2-dicarboxylate (CID 134861043) is dimethyl (1R,2S)-3,4-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S)-3,4-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S)-3,4-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1,2-dicarboxylate is COC(=O)[C@@H]1C2CCCCC2=C(C)C(C)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2S)-3,4-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1,2-dicarboxylate?
The InChIKey is RVAUTQSDFGYNQV-AKUTZHFWSA-N. The full InChI is InChI=1S/C16H24O4/c1-9-10(2)13(15(17)19-3)14(16(18)20-4)12-8-6-5-7-11(9)12/h10,12-14H,5-8H2,1-4H3/t10?,12?,13-,14+/m0/s1.
What are the key properties of dimethyl (1R,2S)-3,4-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1,2-dicarboxylate?
dimethyl (1R,2S)-3,4-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1,2-dicarboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S)-3,4-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1,2-dicarboxylate is sourced from PubChem (CID 134861043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).