methyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate

C11H18O4 — CID 536411

IUPACmethyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1CCC2OC(C)(C)OC2C1
InChIInChI=1S/C11H18O4/c1-11(2)14-8-5-4-7(10(12)13-3)6-9(8)15-11/h7-9H,4-6H2,1-3H3
InChIKeyCKBVDYBFSOSJRC-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.48
Rot. Bonds1

About methyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate

methyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 536411) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
PubChem CID536411
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1CCC2OC(C)(C)OC2C1
InChIInChI=1S/C11H18O4/c1-11(2)14-8-5-4-7(10(12)13-3)6-9(8)15-11/h7-9H,4-6H2,1-3H3
InChIKeyCKBVDYBFSOSJRC-UHFFFAOYSA-N
XLogP1.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

Ethyl 1,4-dioxaspiro(4.5)decane-8-carboxylate
CID 10488810
Methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 10845708
methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]acetate
CID 11506757
Methyl (3aR,5R,7R,7aS)-hexahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
CID 165341664
Methyl 4,7-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 322791
4,7-Methano-1,3-dioxolo(4,5-c)oxepin-6(4H)-one, tetrahydro-2,2-dimethyl-
CID 287228
2,2-Dimethylhexahydrofuro[3,4-f][1,3]benzodioxol-5(3aH)-one
CID 369600
Methyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)acetate
CID 67511443
(3'aS,7'aR)-spiro[1,3-dioxolane-2,7'-3,3a,4,5,6,7a-hexahydro-1-benzofuran]-2'-one
CID 102179769
(3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one
CID 102179770
methyl (5R,7S,7aS)-7-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 135027779
methyl (5R,7S,7aS)-7-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 135043613

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate (CID 536411) is methyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate is COC(=O)C1CCC2OC(C)(C)OC2C1.
What is the InChIKey of methyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is CKBVDYBFSOSJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-11(2)14-8-5-4-7(10(12)13-3)6-9(8)15-11/h7-9H,4-6H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
methyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 536411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).