methyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

C14H18O5 — CID 10378226

IUPACmethyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)C1=C[C@@H]2OC3(CCCCC3)O[C@@H]2C(=O)C1
InChIInChI=1S/C14H18O5/c1-17-13(16)9-7-10(15)12-11(8-9)18-14(19-12)5-3-2-4-6-14/h8,11-12H,2-7H2,1H3/t11-,12+/m0/s1
InChIKeyMABXLCJUBYYCFC-NWDGAFQWSA-N
MW266.29 g/mol
LogP1.50
Rot. Bonds1

About methyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

methyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (PubChem CID 10378226) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is methyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
PubChem CID10378226
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namemethyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)C1=C[C@@H]2OC3(CCCCC3)O[C@@H]2C(=O)C1
InChIInChI=1S/C14H18O5/c1-17-13(16)9-7-10(15)12-11(8-9)18-14(19-12)5-3-2-4-6-14/h8,11-12H,2-7H2,1H3/t11-,12+/m0/s1
InChIKeyMABXLCJUBYYCFC-NWDGAFQWSA-N
XLogP1.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate 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 (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 (2S,3S,4aS,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxo-6,6-bis(prop-2-enyl)-4a,8a-dihydro-1,4-benzodioxine-7-carboxylate
CID 11682370
methyl (3aS,7R,7aR)-7-(methoxymethoxy)spiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 12158790
methyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate
CID 14414086
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
methyl (1S,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene-10-carboxylate
CID 134971814
methyl (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-8,8a-dihydro-4aH-1,4-benzodioxine-6-carboxylate
CID 164681211

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The IUPAC name of methyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (CID 10378226) is methyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.
What is the SMILES notation for methyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The canonical SMILES for methyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is COC(=O)C1=C[C@@H]2OC3(CCCCC3)O[C@@H]2C(=O)C1.
What is the InChIKey of methyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The InChIKey is MABXLCJUBYYCFC-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H18O5/c1-17-13(16)9-7-10(15)12-11(8-9)18-14(19-12)5-3-2-4-6-14/h8,11-12H,2-7H2,1H3/t11-,12+/m0/s1.
What are the key properties of methyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
methyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aS)-7-oxospiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is sourced from PubChem (CID 10378226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).