dimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate

C22H28O5 — CID 102186321

IUPACdimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C=CCCC[C@]2(COCc2ccccc2)C1
InChIInChI=1S/C22H28O5/c1-25-19(23)22(20(24)26-2)13-18-11-7-4-8-12-21(18,15-22)16-27-14-17-9-5-3-6-10-17/h3,5-7,9-11,18H,4,8,12-16H2,1-2H3/t18-,21+/m0/s1
InChIKeyQTNABXOFTRKMFB-GHTZIAJQSA-N
MW372.46 g/mol
LogP3.67
Rot. Bonds6

About dimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate

dimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate (PubChem CID 102186321) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is dimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate
PubChem CID102186321
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Namedimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C=CCCC[C@]2(COCc2ccccc2)C1
InChIInChI=1S/C22H28O5/c1-25-19(23)22(20(24)26-2)13-18-11-7-4-8-12-21(18,15-22)16-27-14-17-9-5-3-6-10-17/h3,5-7,9-11,18H,4,8,12-16H2,1-2H3/t18-,21+/m0/s1
InChIKeyQTNABXOFTRKMFB-GHTZIAJQSA-N
XLogP3.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.67
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,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate (CID 102186321) is dimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]2C=CCCC[C@]2(COCc2ccccc2)C1.
What is the InChIKey of dimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate?
The InChIKey is QTNABXOFTRKMFB-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H28O5/c1-25-19(23)22(20(24)26-2)13-18-11-7-4-8-12-21(18,15-22)16-27-14-17-9-5-3-6-10-17/h3,5-7,9-11,18H,4,8,12-16H2,1-2H3/t18-,21+/m0/s1.
What are the key properties of dimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate?
dimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate has a molecular weight of 372.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate is sourced from PubChem (CID 102186321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).