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

C15H24O5 — CID 10826913

IUPAC(3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
SMILESCC1(C)O[C@@H]2CC[C@@]3(OC(C)(C)OC3(C)C)C(=O)[C@@H]2O1
InChIInChI=1S/C15H24O5/c1-12(2)15(20-14(5,6)19-12)8-7-9-10(11(15)16)18-13(3,4)17-9/h9-10H,7-8H2,1-6H3/t9-,10-,15-/m1/s1
InChIKeyBZTUTQVXELDGCM-IQMDTDKHSA-N
MW284.35 g/mol
LogP2.17
Rot. Bonds

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

(3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one (PubChem CID 10826913) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one.

Molecular Properties

Compound Name(3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
PubChem CID10826913
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
SMILESCC1(C)O[C@@H]2CC[C@@]3(OC(C)(C)OC3(C)C)C(=O)[C@@H]2O1
InChIInChI=1S/C15H24O5/c1-12(2)15(20-14(5,6)19-12)8-7-9-10(11(15)16)18-13(3,4)17-9/h9-10H,7-8H2,1-6H3/t9-,10-,15-/m1/s1
InChIKeyBZTUTQVXELDGCM-IQMDTDKHSA-N
XLogP2.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

Hdeszaggyokpfh-kzffxbsxsa-
CID 21726204
(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
(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
(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
Cyclohexanecarboxylic acid, 1,3-dihydroxy-4,5-(isopropylidenedioxy)-, gamma-lactone, 1-acetate
CID 617725
(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

Frequently Asked Questions

What is the IUPAC name of (3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one?
The IUPAC name of (3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one (CID 10826913) is (3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[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'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one?
The canonical SMILES for (3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one is CC1(C)O[C@@H]2CC[C@@]3(OC(C)(C)OC3(C)C)C(=O)[C@@H]2O1.
What is the InChIKey of (3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one?
The InChIKey is BZTUTQVXELDGCM-IQMDTDKHSA-N. The full InChI is InChI=1S/C15H24O5/c1-12(2)15(20-14(5,6)19-12)8-7-9-10(11(15)16)18-13(3,4)17-9/h9-10H,7-8H2,1-6H3/t9-,10-,15-/m1/s1.
What are the key properties of (3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one?
(3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one has a molecular weight of 284.35 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one is sourced from PubChem (CID 10826913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).