methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate

C15H18O4 — CID 102064566

IUPACmethyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2O[C@@H]3CCCC[C@H]3O2)cc1
InChIInChI=1S/C15H18O4/c1-17-14(16)10-6-8-11(9-7-10)15-18-12-4-2-3-5-13(12)19-15/h6-9,12-13,15H,2-5H2,1H3/t12-,13-/m1/s1
InChIKeyFQYOAENUWQUUGD-CHWSQXEVSA-N
MW262.31 g/mol
LogP2.83
Rot. Bonds2

About methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate

methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate (PubChem CID 102064566) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate
PubChem CID102064566
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namemethyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2O[C@@H]3CCCC[C@H]3O2)cc1
InChIInChI=1S/C15H18O4/c1-17-14(16)10-6-8-11(9-7-10)15-18-12-4-2-3-5-13(12)19-15/h6-9,12-13,15H,2-5H2,1H3/t12-,13-/m1/s1
InChIKeyFQYOAENUWQUUGD-CHWSQXEVSA-N
XLogP2.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate with MolForge

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Related Compounds

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methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
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methyl 4-[(R)-amino(cyclohexyl)methyl]benzoate
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CID 3119561
cyclohexylmethanediol;4-methoxycarbonylbenzoic acid
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methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate
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methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate
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methyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate
CID 176958081

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate?
The IUPAC name of methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate (CID 102064566) is methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate?
The canonical SMILES for methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate is COC(=O)c1ccc(C2O[C@@H]3CCCC[C@H]3O2)cc1.
What is the InChIKey of methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate?
The InChIKey is FQYOAENUWQUUGD-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H18O4/c1-17-14(16)10-6-8-11(9-7-10)15-18-12-4-2-3-5-13(12)19-15/h6-9,12-13,15H,2-5H2,1H3/t12-,13-/m1/s1.
What are the key properties of methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate?
methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate has a molecular weight of 262.31 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate is sourced from PubChem (CID 102064566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).