[(3aS,4R,7aR)-6-acetylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] acetate

C16H22O5 — CID 162001215

IUPAC[(3aS,4R,7aR)-6-acetylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C(C)=O)=C[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C16H22O5/c1-10(17)12-8-13(19-11(2)18)15-14(9-12)20-16(21-15)6-4-3-5-7-16/h9,13-15H,3-8H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyYSFVADDPDJANHW-KFWWJZLASA-N
MW294.35 g/mol
LogP2.28
Rot. Bonds2

About [(3aS,4R,7aR)-6-acetylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] acetate

[(3aS,4R,7aR)-6-acetylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] acetate (PubChem CID 162001215) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is [(3aS,4R,7aR)-6-acetylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,7aR)-6-acetylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] acetate
PubChem CID162001215
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name[(3aS,4R,7aR)-6-acetylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C(C)=O)=C[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C16H22O5/c1-10(17)12-8-13(19-11(2)18)15-14(9-12)20-16(21-15)6-4-3-5-7-16/h9,13-15H,3-8H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyYSFVADDPDJANHW-KFWWJZLASA-N
XLogP2.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,4R,7aR)-6-acetylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] acetate with MolForge

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Related Compounds

Sydowether
CID 146682677
methyl (3aR,7aS)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 15059812
Ethyl 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate
CID 86703721
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
methyl (3aS,7R,7aR)-7-(methoxymethoxy)spiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 12158790
methyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate
CID 13296490
1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one
CID 45113834
ethyl (3aS,7R,7aR)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 101585411
methyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 134865759

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7aR)-6-acetylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] acetate?
The IUPAC name of [(3aS,4R,7aR)-6-acetylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] acetate (CID 162001215) is [(3aS,4R,7aR)-6-acetylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] acetate.
What is the SMILES notation for [(3aS,4R,7aR)-6-acetylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] acetate?
The canonical SMILES for [(3aS,4R,7aR)-6-acetylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] acetate is CC(=O)O[C@@H]1CC(C(C)=O)=C[C@H]2OC3(CCCCC3)O[C@H]21.
What is the InChIKey of [(3aS,4R,7aR)-6-acetylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] acetate?
The InChIKey is YSFVADDPDJANHW-KFWWJZLASA-N. The full InChI is InChI=1S/C16H22O5/c1-10(17)12-8-13(19-11(2)18)15-14(9-12)20-16(21-15)6-4-3-5-7-16/h9,13-15H,3-8H2,1-2H3/t13-,14-,15+/m1/s1.
What are the key properties of [(3aS,4R,7aR)-6-acetylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] acetate?
[(3aS,4R,7aR)-6-acetylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] acetate has a molecular weight of 294.35 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aR)-6-acetylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] acetate is sourced from PubChem (CID 162001215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).