dimethyl (3aR,5aS,9aS)-10-methyl-9-oxo-1,3,3a,5a,6,7,8,9a-octahydrobenzo[f]azulene-2,2-dicarboxylate

C19H24O5 — CID 11244466

IUPACdimethyl (3aR,5aS,9aS)-10-methyl-9-oxo-1,3,3a,5a,6,7,8,9a-octahydrobenzo[f]azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)[C@H]3C(=O)CCC[C@H]3C=C[C@H]2C1
InChIInChI=1S/C19H24O5/c1-11-14-10-19(17(21)23-2,18(22)24-3)9-13(14)8-7-12-5-4-6-15(20)16(11)12/h7-8,12-13,16H,4-6,9-10H2,1-3H3/t12-,13-,16+/m0/s1
InChIKeyDMHNQTRSFSUYNF-HEHGZKQESA-N
MW332.40 g/mol
LogP2.60
Rot. Bonds2

About dimethyl (3aR,5aS,9aS)-10-methyl-9-oxo-1,3,3a,5a,6,7,8,9a-octahydrobenzo[f]azulene-2,2-dicarboxylate

dimethyl (3aR,5aS,9aS)-10-methyl-9-oxo-1,3,3a,5a,6,7,8,9a-octahydrobenzo[f]azulene-2,2-dicarboxylate (PubChem CID 11244466) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is dimethyl (3aR,5aS,9aS)-10-methyl-9-oxo-1,3,3a,5a,6,7,8,9a-octahydrobenzo[f]azulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,5aS,9aS)-10-methyl-9-oxo-1,3,3a,5a,6,7,8,9a-octahydrobenzo[f]azulene-2,2-dicarboxylate
PubChem CID11244466
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Namedimethyl (3aR,5aS,9aS)-10-methyl-9-oxo-1,3,3a,5a,6,7,8,9a-octahydrobenzo[f]azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)[C@H]3C(=O)CCC[C@H]3C=C[C@H]2C1
InChIInChI=1S/C19H24O5/c1-11-14-10-19(17(21)23-2,18(22)24-3)9-13(14)8-7-12-5-4-6-15(20)16(11)12/h7-8,12-13,16H,4-6,9-10H2,1-3H3/t12-,13-,16+/m0/s1
InChIKeyDMHNQTRSFSUYNF-HEHGZKQESA-N
XLogP2.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (3aR,5aS,9aS)-10-methyl-9-oxo-1,3,3a,5a,6,7,8,9a-octahydrobenzo[f]azulene-2,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,5aS,9aS)-10-methyl-9-oxo-1,3,3a,5a,6,7,8,9a-octahydrobenzo[f]azulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aR,5aS,9aS)-10-methyl-9-oxo-1,3,3a,5a,6,7,8,9a-octahydrobenzo[f]azulene-2,2-dicarboxylate (CID 11244466) is dimethyl (3aR,5aS,9aS)-10-methyl-9-oxo-1,3,3a,5a,6,7,8,9a-octahydrobenzo[f]azulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,5aS,9aS)-10-methyl-9-oxo-1,3,3a,5a,6,7,8,9a-octahydrobenzo[f]azulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aR,5aS,9aS)-10-methyl-9-oxo-1,3,3a,5a,6,7,8,9a-octahydrobenzo[f]azulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)[C@H]3C(=O)CCC[C@H]3C=C[C@H]2C1.
What is the InChIKey of dimethyl (3aR,5aS,9aS)-10-methyl-9-oxo-1,3,3a,5a,6,7,8,9a-octahydrobenzo[f]azulene-2,2-dicarboxylate?
The InChIKey is DMHNQTRSFSUYNF-HEHGZKQESA-N. The full InChI is InChI=1S/C19H24O5/c1-11-14-10-19(17(21)23-2,18(22)24-3)9-13(14)8-7-12-5-4-6-15(20)16(11)12/h7-8,12-13,16H,4-6,9-10H2,1-3H3/t12-,13-,16+/m0/s1.
What are the key properties of dimethyl (3aR,5aS,9aS)-10-methyl-9-oxo-1,3,3a,5a,6,7,8,9a-octahydrobenzo[f]azulene-2,2-dicarboxylate?
dimethyl (3aR,5aS,9aS)-10-methyl-9-oxo-1,3,3a,5a,6,7,8,9a-octahydrobenzo[f]azulene-2,2-dicarboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,5aS,9aS)-10-methyl-9-oxo-1,3,3a,5a,6,7,8,9a-octahydrobenzo[f]azulene-2,2-dicarboxylate is sourced from PubChem (CID 11244466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).