(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

C17H28O6 — CID 139188787

IUPAC(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
SMILESCCO[C@H]1C[C@@H]2C(=O)[C@H](C)[C@@H]3OC(C)(C)O[C@]3(C(C)(C)O)[C@@H]2O1
InChIInChI=1S/C17H28O6/c1-7-20-11-8-10-12(18)9(2)13-17(14(10)21-11,15(3,4)19)23-16(5,6)22-13/h9-11,13-14,19H,7-8H2,1-6H3/t9-,10+,11+,13-,14+,17-/m0/s1
InChIKeyRMOSIPAMZMXZMK-KJZCUBAOSA-N
MW328.41 g/mol
LogP1.63
Rot. Bonds3

About (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

(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 (PubChem CID 139188787) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139188787
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name(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
SMILESCCO[C@H]1C[C@@H]2C(=O)[C@H](C)[C@@H]3OC(C)(C)O[C@]3(C(C)(C)O)[C@@H]2O1
InChIInChI=1S/C17H28O6/c1-7-20-11-8-10-12(18)9(2)13-17(14(10)21-11,15(3,4)19)23-16(5,6)22-13/h9-11,13-14,19H,7-8H2,1-6H3/t9-,10+,11+,13-,14+,17-/m0/s1
InChIKeyRMOSIPAMZMXZMK-KJZCUBAOSA-N
XLogP1.63
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
2-Hydroxymethyl-3,4-(dimethylmethylenedioxy)-5-(methoxymethoxy)cyclohexanone
CID 19011000
2-Hydroxymethyl-3,4-(dimethylmethylenedioxy)-5-(1-ethoxyethoxy)cyclohexanone
CID 19011015
(3R,7R,9R)-7-(2-methoxypropan-2-yl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 60067820
(3R,7R,9R)-11,11-diethyl-7-(2-hydroxypropan-2-yl)-5,5-dimethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 60067822
(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 60067827
(3R,7R,9R)-5,5-diethyl-7-(2-hydroxypropan-2-yl)-11,11-dimethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 60067830
6-(1-ethoxyethoxy)-3a-(hydroxymethyl)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one
CID 67812445
3a-(hydroxymethyl)-6-(methoxymethoxy)-7,7a-dimethyl-6,7-dihydro-5H-1,3-benzodioxol-4-one
CID 67850389
4-(1-ethoxyethoxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 139633703

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@H]1C[C@@H]2C(=O)[C@H](C)[C@@H]3OC(C)(C)O[C@]3(C(C)(C)O)[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is RMOSIPAMZMXZMK-KJZCUBAOSA-N. The full InChI is InChI=1S/C17H28O6/c1-7-20-11-8-10-12(18)9(2)13-17(14(10)21-11,15(3,4)19)23-16(5,6)22-13/h9-11,13-14,19H,7-8H2,1-6H3/t9-,10+,11+,13-,14+,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 328.41 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139188787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).