methyl (3aR,6S,7R,7aR)-6,7-diacetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

C15H20O8 — CID 11301884

IUPACmethyl (3aR,6S,7R,7aR)-6,7-diacetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H20O8/c1-7(16)20-11-9(14(18)19-5)6-10-12(13(11)21-8(2)17)23-15(3,4)22-10/h6,10-13H,1-5H3/t10-,11+,12-,13-/m1/s1
InChIKeyUQGJUAIWQKUXMQ-YVECIDJPSA-N
MW328.32 g/mol
LogP0.48
Rot. Bonds3

About methyl (3aR,6S,7R,7aR)-6,7-diacetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

methyl (3aR,6S,7R,7aR)-6,7-diacetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 11301884) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl (3aR,6S,7R,7aR)-6,7-diacetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6S,7R,7aR)-6,7-diacetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID11301884
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Namemethyl (3aR,6S,7R,7aR)-6,7-diacetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H20O8/c1-7(16)20-11-9(14(18)19-5)6-10-12(13(11)21-8(2)17)23-15(3,4)22-10/h6,10-13H,1-5H3/t10-,11+,12-,13-/m1/s1
InChIKeyUQGJUAIWQKUXMQ-YVECIDJPSA-N
XLogP0.48
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Methyl (3aR,7R,7aS)-3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
CID 9991354
2beta-Methoxy-2-deethoxyphantomolin
CID 70697849
[(1S,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
CID 73354392
[(1R,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (E)-2-methylbut-2-enoate
CID 168285889
2-Propenoic acid, 2-methyl-, (3aR,4S,8S,11S,11aS)-8-ethoxy-2,3,3a,4,5,8,11,11a-octahydro-6,10-dimethyl-3-methylene-2-oxo-8,11-epoxy(6E)-cyclodeca(b)furan-4-yl ester
CID 5281493
1,3-Benzodioxole-5-carboxylic acid, 2,2-diethyl-3a,6,7,7a-tetrahydro-7-((methylsulfonyl)oxy)-, ethyl ester, (3aR,7R,7aR)-
CID 9906318
ethyl (1S,5R,6S)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 10131259
Acetic acid (2R,3R,4R,5S,6S)-3,4,5-triacetoxy-6-(3,6-dioxo-cyclohexa-1,4-dienyl)-tetrahydro-pyran-2-ylmethyl ester
CID 11619012
2|A-Methoxy-2-deethoxy-8-O-deacylphantomolin-8-O-tiglinate
CID 73345320
[(1R,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (Z)-2-methylbut-2-enoate
CID 168273890
[(1R,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
CID 168291774
methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 162973479

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6S,7R,7aR)-6,7-diacetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aR,6S,7R,7aR)-6,7-diacetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 11301884) is methyl (3aR,6S,7R,7aR)-6,7-diacetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,6S,7R,7aR)-6,7-diacetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,6S,7R,7aR)-6,7-diacetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is COC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl (3aR,6S,7R,7aR)-6,7-diacetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is UQGJUAIWQKUXMQ-YVECIDJPSA-N. The full InChI is InChI=1S/C15H20O8/c1-7(16)20-11-9(14(18)19-5)6-10-12(13(11)21-8(2)17)23-15(3,4)22-10/h6,10-13H,1-5H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of methyl (3aR,6S,7R,7aR)-6,7-diacetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
methyl (3aR,6S,7R,7aR)-6,7-diacetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6S,7R,7aR)-6,7-diacetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 11301884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).