methyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

C16H20O7 — CID 134865759

IUPACmethyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C16H20O7/c1-9(17)21-12-10(15(19)20-2)8-11(18)13-14(12)23-16(22-13)6-4-3-5-7-16/h8,12-14H,3-7H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyITVPNPHLDIUOQW-MELADBBJSA-N
MW324.33 g/mol
LogP1.04
Rot. Bonds2

About methyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

methyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (PubChem CID 134865759) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is methyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
PubChem CID134865759
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Namemethyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C16H20O7/c1-9(17)21-12-10(15(19)20-2)8-11(18)13-14(12)23-16(22-13)6-4-3-5-7-16/h8,12-14H,3-7H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyITVPNPHLDIUOQW-MELADBBJSA-N
XLogP1.04
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate with MolForge

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Related Compounds

[(2R,3R,4aR,8R,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926708
[(2R,3R,4aR,8S,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926805
[(2R,3R,4aR,8S,8aS)-2,3-dimethoxy-2,3-dimethyl-8-(3-methylbut-2-enoxy)-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926808
[(2R,3R,4aR,8S,8aS)-8-hexoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926809
[(2R,3R,4aR,8S,8aS)-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926915
[(2R,3R,4aR,8S,8aS)-8-decoxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926918
Sydowether
CID 146682677
methyl (3aR,7aS)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 15059812
methyl 6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 53916874
methyl (3aR,6S,7S,7aR)-7-acetyloxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 60027118
3,4-(Isopropylidenedioxy) Shikimic Acid Methyl Ester Acetate
CID 9993264
methyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 10378226

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The IUPAC name of methyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (CID 134865759) is methyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.
What is the SMILES notation for methyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The canonical SMILES for methyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is COC(=O)C1=CC(=O)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of methyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The InChIKey is ITVPNPHLDIUOQW-MELADBBJSA-N. The full InChI is InChI=1S/C16H20O7/c1-9(17)21-12-10(15(19)20-2)8-11(18)13-14(12)23-16(22-13)6-4-3-5-7-16/h8,12-14H,3-7H2,1-2H3/t12-,13-,14+/m0/s1.
What are the key properties of methyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
methyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is sourced from PubChem (CID 134865759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).