methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

C13H20O6 — CID 135044568

IUPACmethyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCOCO[C@@H]1C=C(C(=O)OC)[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C13H20O6/c1-13(2)18-10-6-8(17-7-15-3)5-9(11(10)19-13)12(14)16-4/h5,8,10-11H,6-7H2,1-4H3/t8-,10+,11-/m1/s1
InChIKeyHGXRILMPYVWALS-DVVUODLYSA-N
MW272.30 g/mol
LogP1.00
Rot. Bonds4

About methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (PubChem CID 135044568) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
PubChem CID135044568
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namemethyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCOCO[C@@H]1C=C(C(=O)OC)[C@H]2OC(C)(C)O[C@H]2C1
InChIInChI=1S/C13H20O6/c1-13(2)18-10-6-8(17-7-15-3)5-9(11(10)19-13)12(14)16-4/h5,8,10-11H,6-7H2,1-4H3/t8-,10+,11-/m1/s1
InChIKeyHGXRILMPYVWALS-DVVUODLYSA-N
XLogP1.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3aR,5R,9bR)-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 371285
(2S,3aS,6E,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one
CID 163190153
methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate
CID 101122457
(2S,3aS,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one
CID 163065357
(3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 25022766
(3aR,5S,9bR)-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 134857250
methyl (3aR,7aS)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 15059812
3,4-(Isopropylidenedioxy) Shikimic Acid Methyl Ester Acetate
CID 9993264
ethyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 44138400
methyl (3aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 11277616
methyl (3aR,4S,7S,7aS)-4-acetyloxy-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 11289150
Ethyl 1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate
CID 11790518

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (CID 135044568) is methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is COCO[C@@H]1C=C(C(=O)OC)[C@H]2OC(C)(C)O[C@H]2C1.
What is the InChIKey of methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is HGXRILMPYVWALS-DVVUODLYSA-N. The full InChI is InChI=1S/C13H20O6/c1-13(2)18-10-6-8(17-7-15-3)5-9(11(10)19-13)12(14)16-4/h5,8,10-11H,6-7H2,1-4H3/t8-,10+,11-/m1/s1.
What are the key properties of methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 135044568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).