methyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

C22H28O7 — CID 171983555

IUPACmethyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)[C@@]1(OC)C[C@@H](OC(=O)c2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]2C1
InChIInChI=1S/C22H28O7/c1-25-20(24)21(26-2)13-16(27-19(23)15-9-5-3-6-10-15)18-17(14-21)28-22(29-18)11-7-4-8-12-22/h3,5-6,9-10,16-18H,4,7-8,11-14H2,1-2H3/t16-,17-,18+,21-/m1/s1
InChIKeyQYHWXZOIWUZTLG-DCXXXQMHSA-N
MW404.46 g/mol
LogP3.01
Rot. Bonds4

About methyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

methyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (PubChem CID 171983555) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is methyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
PubChem CID171983555
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Namemethyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)[C@@]1(OC)C[C@@H](OC(=O)c2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]2C1
InChIInChI=1S/C22H28O7/c1-25-20(24)21(26-2)13-16(27-19(23)15-9-5-3-6-10-15)18-17(14-21)28-22(29-18)11-7-4-8-12-22/h3,5-6,9-10,16-18H,4,7-8,11-14H2,1-2H3/t16-,17-,18+,21-/m1/s1
InChIKeyQYHWXZOIWUZTLG-DCXXXQMHSA-N
XLogP3.01
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The IUPAC name of methyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (CID 171983555) is methyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.
What is the SMILES notation for methyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The canonical SMILES for methyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is COC(=O)[C@@]1(OC)C[C@@H](OC(=O)c2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]2C1.
What is the InChIKey of methyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The InChIKey is QYHWXZOIWUZTLG-DCXXXQMHSA-N. The full InChI is InChI=1S/C22H28O7/c1-25-20(24)21(26-2)13-16(27-19(23)15-9-5-3-6-10-15)18-17(14-21)28-22(29-18)11-7-4-8-12-22/h3,5-6,9-10,16-18H,4,7-8,11-14H2,1-2H3/t16-,17-,18+,21-/m1/s1.
What are the key properties of methyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
methyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5S,7R,7aR)-7-benzoyloxy-5-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is sourced from PubChem (CID 171983555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).