dimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate

C17H24O4 — CID 11087617

IUPACdimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
SMILESCOC(=O)C1=CC[C@H]2C(C(=O)OC)=CC[C@@H](C(C)C)C[C@H]12
InChIInChI=1S/C17H24O4/c1-10(2)11-5-6-13(16(18)20-3)12-7-8-14(15(12)9-11)17(19)21-4/h6,8,10-12,15H,5,7,9H2,1-4H3/t11-,12+,15+/m1/s1
InChIKeyPGWDGWLUCSHIJA-XUJVJEKNSA-N
MW292.38 g/mol
LogP2.89
Rot. Bonds3

About dimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate

dimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate (PubChem CID 11087617) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is dimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
PubChem CID11087617
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namedimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
SMILESCOC(=O)C1=CC[C@H]2C(C(=O)OC)=CC[C@@H](C(C)C)C[C@H]12
InChIInChI=1S/C17H24O4/c1-10(2)11-5-6-13(16(18)20-3)12-7-8-14(15(12)9-11)17(19)21-4/h6,8,10-12,15H,5,7,9H2,1-4H3/t11-,12+,15+/m1/s1
InChIKeyPGWDGWLUCSHIJA-XUJVJEKNSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate with MolForge

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Related Compounds

(3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid
CID 10891721
methyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate
CID 118018354
methyl (1R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 21119860
1-[(1R,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone
CID 98101226
1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone
CID 92950860
methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
CID 130281891
methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate
CID 102276542
methyl 2-oxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 59131293
methyl (4aR,7aS)-7-(hydroxymethyl)-2,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate
CID 162818011
methyl 2-[[(4R,6S)-6-(hydroxymethyl)-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate
CID 10707364
methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 46177359
8-O-tert-butyl 2-O-methyl bicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 154455551

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate?
The IUPAC name of dimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate (CID 11087617) is dimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate?
The canonical SMILES for dimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate is COC(=O)C1=CC[C@H]2C(C(=O)OC)=CC[C@@H](C(C)C)C[C@H]12.
What is the InChIKey of dimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate?
The InChIKey is PGWDGWLUCSHIJA-XUJVJEKNSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(2)11-5-6-13(16(18)20-3)12-7-8-14(15(12)9-11)17(19)21-4/h6,8,10-12,15H,5,7,9H2,1-4H3/t11-,12+,15+/m1/s1.
What are the key properties of dimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate?
dimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate is sourced from PubChem (CID 11087617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).