(3aR,5R,5aS,8aS,8bS)-5-(methoxymethyl)-2,2,3a-trimethyl-5,5a,8a,8b-tetrahydro-4H-[1,3]dioxolo[4,5-g][1]benzofuran-6-one

C14H22O5 — CID 11108410

IUPAC(3aR,5R,5aS,8aS,8bS)-5-(methoxymethyl)-2,2,3a-trimethyl-5,5a,8a,8b-tetrahydro-4H-[1,3]dioxolo[4,5-g][1]benzofuran-6-one
SMILESCOC[C@@H]1C[C@@]2(C)OC(C)(C)O[C@H]2[C@H]2OCC(=O)[C@@H]12
InChIInChI=1S/C14H22O5/c1-13(2)18-12-11-10(9(15)7-17-11)8(6-16-4)5-14(12,3)19-13/h8,10-12H,5-7H2,1-4H3/t8-,10+,11-,12-,14+/m0/s1
InChIKeyQKUATGQTBKEABJ-UVRIDJSASA-N
MW270.32 g/mol
LogP1.15
Rot. Bonds2

About (3aR,5R,5aS,8aS,8bS)-5-(methoxymethyl)-2,2,3a-trimethyl-5,5a,8a,8b-tetrahydro-4H-[1,3]dioxolo[4,5-g][1]benzofuran-6-one

(3aR,5R,5aS,8aS,8bS)-5-(methoxymethyl)-2,2,3a-trimethyl-5,5a,8a,8b-tetrahydro-4H-[1,3]dioxolo[4,5-g][1]benzofuran-6-one (PubChem CID 11108410) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (3aR,5R,5aS,8aS,8bS)-5-(methoxymethyl)-2,2,3a-trimethyl-5,5a,8a,8b-tetrahydro-4H-[1,3]dioxolo[4,5-g][1]benzofuran-6-one.

Molecular Properties

Compound Name(3aR,5R,5aS,8aS,8bS)-5-(methoxymethyl)-2,2,3a-trimethyl-5,5a,8a,8b-tetrahydro-4H-[1,3]dioxolo[4,5-g][1]benzofuran-6-one
PubChem CID11108410
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(3aR,5R,5aS,8aS,8bS)-5-(methoxymethyl)-2,2,3a-trimethyl-5,5a,8a,8b-tetrahydro-4H-[1,3]dioxolo[4,5-g][1]benzofuran-6-one
SMILESCOC[C@@H]1C[C@@]2(C)OC(C)(C)O[C@H]2[C@H]2OCC(=O)[C@@H]12
InChIInChI=1S/C14H22O5/c1-13(2)18-12-11-10(9(15)7-17-11)8(6-16-4)5-14(12,3)19-13/h8,10-12H,5-7H2,1-4H3/t8-,10+,11-,12-,14+/m0/s1
InChIKeyQKUATGQTBKEABJ-UVRIDJSASA-N
XLogP1.15
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,5aS,8aS,8bS)-5-(methoxymethyl)-2,2,3a-trimethyl-5,5a,8a,8b-tetrahydro-4H-[1,3]dioxolo[4,5-g][1]benzofuran-6-one with MolForge

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Related Compounds

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CID 146684382
(3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
CID 10587168
(3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 60067835
(1R,3R,7R,9R)-7-(2-hydroxypropan-2-yl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 10732978
(3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
CID 11832032
(3aR,6S,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one
CID 134864306
(3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one
CID 134864307
(1S,5R,9S,12S,15S,19S)-3,3,9-trimethyl-2,4,10,14-tetraoxatetracyclo[10.6.1.01,5.015,19]nonadecane-11,13,18-trione
CID 134943612
(3aS,4R,5aS,7R,8aR,8bR)-7-ethoxy-8b-(2-hydroxypropan-2-yl)-2,2,4-trimethyl-3a,4,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-5-one
CID 139188787
propan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate
CID 139188788
(1S,3R,5S,9R,12S,17S)-7,7-dimethyl-2,6,8,11-tetraoxapentacyclo[7.7.1.01,3.05,9.012,17]heptadecan-10-one
CID 168304909
(1S,4R,9S,10S,12R,16R)-9,10-dihydroxy-14,14-dimethyl-3,13,15-trioxatetracyclo[7.6.1.01,12.04,16]hexadecan-2-one
CID 168304918

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,5aS,8aS,8bS)-5-(methoxymethyl)-2,2,3a-trimethyl-5,5a,8a,8b-tetrahydro-4H-[1,3]dioxolo[4,5-g][1]benzofuran-6-one?
The IUPAC name of (3aR,5R,5aS,8aS,8bS)-5-(methoxymethyl)-2,2,3a-trimethyl-5,5a,8a,8b-tetrahydro-4H-[1,3]dioxolo[4,5-g][1]benzofuran-6-one (CID 11108410) is (3aR,5R,5aS,8aS,8bS)-5-(methoxymethyl)-2,2,3a-trimethyl-5,5a,8a,8b-tetrahydro-4H-[1,3]dioxolo[4,5-g][1]benzofuran-6-one.
What is the SMILES notation for (3aR,5R,5aS,8aS,8bS)-5-(methoxymethyl)-2,2,3a-trimethyl-5,5a,8a,8b-tetrahydro-4H-[1,3]dioxolo[4,5-g][1]benzofuran-6-one?
The canonical SMILES for (3aR,5R,5aS,8aS,8bS)-5-(methoxymethyl)-2,2,3a-trimethyl-5,5a,8a,8b-tetrahydro-4H-[1,3]dioxolo[4,5-g][1]benzofuran-6-one is COC[C@@H]1C[C@@]2(C)OC(C)(C)O[C@H]2[C@H]2OCC(=O)[C@@H]12.
What is the InChIKey of (3aR,5R,5aS,8aS,8bS)-5-(methoxymethyl)-2,2,3a-trimethyl-5,5a,8a,8b-tetrahydro-4H-[1,3]dioxolo[4,5-g][1]benzofuran-6-one?
The InChIKey is QKUATGQTBKEABJ-UVRIDJSASA-N. The full InChI is InChI=1S/C14H22O5/c1-13(2)18-12-11-10(9(15)7-17-11)8(6-16-4)5-14(12,3)19-13/h8,10-12H,5-7H2,1-4H3/t8-,10+,11-,12-,14+/m0/s1.
What are the key properties of (3aR,5R,5aS,8aS,8bS)-5-(methoxymethyl)-2,2,3a-trimethyl-5,5a,8a,8b-tetrahydro-4H-[1,3]dioxolo[4,5-g][1]benzofuran-6-one?
(3aR,5R,5aS,8aS,8bS)-5-(methoxymethyl)-2,2,3a-trimethyl-5,5a,8a,8b-tetrahydro-4H-[1,3]dioxolo[4,5-g][1]benzofuran-6-one has a molecular weight of 270.32 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,5aS,8aS,8bS)-5-(methoxymethyl)-2,2,3a-trimethyl-5,5a,8a,8b-tetrahydro-4H-[1,3]dioxolo[4,5-g][1]benzofuran-6-one is sourced from PubChem (CID 11108410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).