(3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one

C15H24O7 — CID 10615310

IUPAC(3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
SMILESCOCO[C@@H]1C[C@]2(COC(C)(C)O2)C(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H24O7/c1-13(2)19-7-15(22-13)6-9(18-8-17-5)10-11(12(15)16)21-14(3,4)20-10/h9-11H,6-8H2,1-5H3/t9-,10-,11-,15+/m1/s1
InChIKeyISHAFTBFBDJARY-CZFOOCMKSA-N
MW316.35 g/mol
LogP0.99
Rot. Bonds3

About (3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one

(3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one (PubChem CID 10615310) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is (3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one.

Molecular Properties

Compound Name(3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
PubChem CID10615310
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Name(3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
SMILESCOCO[C@@H]1C[C@]2(COC(C)(C)O2)C(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H24O7/c1-13(2)19-7-15(22-13)6-9(18-8-17-5)10-11(12(15)16)21-14(3,4)20-10/h9-11H,6-8H2,1-5H3/t9-,10-,11-,15+/m1/s1
InChIKeyISHAFTBFBDJARY-CZFOOCMKSA-N
XLogP0.99
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one with MolForge

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Related Compounds

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Hdeszaggyokpfh-kzffxbsxsa-
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(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
(1R,2R,6R,8S)-8-methoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
CID 135009205
(1R,2R,6R,8S)-8-ethoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
CID 135009660
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
3,3-Dimethyl-2,4,8-trioxatricyclo[5.2.2.01,5]undecan-11-one
CID 162418374
(1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 10683707

Frequently Asked Questions

What is the IUPAC name of (3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one?
The IUPAC name of (3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one (CID 10615310) is (3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one.
What is the SMILES notation for (3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one?
The canonical SMILES for (3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one is COCO[C@@H]1C[C@]2(COC(C)(C)O2)C(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one?
The InChIKey is ISHAFTBFBDJARY-CZFOOCMKSA-N. The full InChI is InChI=1S/C15H24O7/c1-13(2)19-7-15(22-13)6-9(18-8-17-5)10-11(12(15)16)21-14(3,4)20-10/h9-11H,6-8H2,1-5H3/t9-,10-,11-,15+/m1/s1.
What are the key properties of (3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one?
(3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one has a molecular weight of 316.35 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4S,7'R,7'aR)-7'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one is sourced from PubChem (CID 10615310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).