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

C21H26O7 — CID 129438681

IUPACmethyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@H](OC(=O)c2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]2C1
InChIInChI=1S/C21H26O7/c1-25-19(23)20(24)12-15(26-18(22)14-8-4-2-5-9-14)17-16(13-20)27-21(28-17)10-6-3-7-11-21/h2,4-5,8-9,15-17,24H,3,6-7,10-13H2,1H3/t15-,16+,17-,20-/m0/s1
InChIKeyHUXDDRUBGSBDLM-CLWJZODNSA-N
MW390.43 g/mol
LogP2.35
Rot. Bonds3

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

methyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (PubChem CID 129438681) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is methyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
PubChem CID129438681
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Namemethyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@H](OC(=O)c2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]2C1
InChIInChI=1S/C21H26O7/c1-25-19(23)20(24)12-15(26-18(22)14-8-4-2-5-9-14)17-16(13-20)27-21(28-17)10-6-3-7-11-21/h2,4-5,8-9,15-17,24H,3,6-7,10-13H2,1H3/t15-,16+,17-,20-/m0/s1
InChIKeyHUXDDRUBGSBDLM-CLWJZODNSA-N
XLogP2.35
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
[(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate
CID 11090926
[(3aR,7S)-4-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate
CID 155032698
[(3aR,5S,6S,6aR)-5-formylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] benzoate
CID 165344826
methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11056799
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(3aR,5R,7R,7aR)-7-benzoyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] benzoate
CID 10872965
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate
CID 175984773
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
methyl 8-hydroxy-6-methoxy-2,3,4,5a,6,7,9,9a-octahydrobenzo[b][1,4]dioxepine-8-carboxylate
CID 20651727
[(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate
CID 145437280
[(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate
CID 145437277

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The IUPAC name of methyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (CID 129438681) is methyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.
What is the SMILES notation for methyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The canonical SMILES for methyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is COC(=O)[C@]1(O)C[C@H](OC(=O)c2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]2C1.
What is the InChIKey of methyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The InChIKey is HUXDDRUBGSBDLM-CLWJZODNSA-N. The full InChI is InChI=1S/C21H26O7/c1-25-19(23)20(24)12-15(26-18(22)14-8-4-2-5-9-14)17-16(13-20)27-21(28-17)10-6-3-7-11-21/h2,4-5,8-9,15-17,24H,3,6-7,10-13H2,1H3/t15-,16+,17-,20-/m0/s1.
What are the key properties of methyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
methyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate has a molecular weight of 390.43 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is sourced from PubChem (CID 129438681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).