methyl (3aR,4R,5S,7aR)-4-acetyloxy-5-hydroxy-7-oxospiro[3a,4,6,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

C16H22O8 — CID 134865760

IUPACmethyl (3aR,4R,5S,7aR)-4-acetyloxy-5-hydroxy-7-oxospiro[3a,4,6,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)[C@]1(O)CC(=O)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C16H22O8/c1-9(17)22-13-12-11(10(18)8-16(13,20)14(19)21-2)23-15(24-12)6-4-3-5-7-15/h11-13,20H,3-8H2,1-2H3/t11-,12-,13+,16-/m0/s1
InChIKeyCLNQCXZJYFXOAZ-JFILPPLUSA-N
MW342.34 g/mol
LogP0.24
Rot. Bonds2

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

methyl (3aR,4R,5S,7aR)-4-acetyloxy-5-hydroxy-7-oxospiro[3a,4,6,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (PubChem CID 134865760) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is methyl (3aR,4R,5S,7aR)-4-acetyloxy-5-hydroxy-7-oxospiro[3a,4,6,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,5S,7aR)-4-acetyloxy-5-hydroxy-7-oxospiro[3a,4,6,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
PubChem CID134865760
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Namemethyl (3aR,4R,5S,7aR)-4-acetyloxy-5-hydroxy-7-oxospiro[3a,4,6,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)[C@]1(O)CC(=O)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C16H22O8/c1-9(17)22-13-12-11(10(18)8-16(13,20)14(19)21-2)23-15(24-12)6-4-3-5-7-15/h11-13,20H,3-8H2,1-2H3/t11-,12-,13+,16-/m0/s1
InChIKeyCLNQCXZJYFXOAZ-JFILPPLUSA-N
XLogP0.24
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (3aR,4R,5S,7aR)-4-acetyloxy-5-hydroxy-7-oxospiro[3a,4,6,7a-tetrahydro-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,4R,5S,7aR)-4-acetyloxy-5-hydroxy-7-oxospiro[3a,4,6,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The IUPAC name of methyl (3aR,4R,5S,7aR)-4-acetyloxy-5-hydroxy-7-oxospiro[3a,4,6,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (CID 134865760) is methyl (3aR,4R,5S,7aR)-4-acetyloxy-5-hydroxy-7-oxospiro[3a,4,6,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.
What is the SMILES notation for methyl (3aR,4R,5S,7aR)-4-acetyloxy-5-hydroxy-7-oxospiro[3a,4,6,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The canonical SMILES for methyl (3aR,4R,5S,7aR)-4-acetyloxy-5-hydroxy-7-oxospiro[3a,4,6,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is COC(=O)[C@]1(O)CC(=O)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of methyl (3aR,4R,5S,7aR)-4-acetyloxy-5-hydroxy-7-oxospiro[3a,4,6,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The InChIKey is CLNQCXZJYFXOAZ-JFILPPLUSA-N. The full InChI is InChI=1S/C16H22O8/c1-9(17)22-13-12-11(10(18)8-16(13,20)14(19)21-2)23-15(24-12)6-4-3-5-7-15/h11-13,20H,3-8H2,1-2H3/t11-,12-,13+,16-/m0/s1.
What are the key properties of methyl (3aR,4R,5S,7aR)-4-acetyloxy-5-hydroxy-7-oxospiro[3a,4,6,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
methyl (3aR,4R,5S,7aR)-4-acetyloxy-5-hydroxy-7-oxospiro[3a,4,6,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate has a molecular weight of 342.34 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,5S,7aR)-4-acetyloxy-5-hydroxy-7-oxospiro[3a,4,6,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is sourced from PubChem (CID 134865760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).