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

C15H24O5 — CID 10708182

IUPAC(3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
SMILESCC1(C)O[C@@H]2C[C@@]3(CC(=O)[C@@H]2O1)OC(C)(C)OC3(C)C
InChIInChI=1S/C15H24O5/c1-12(2)15(20-14(5,6)19-12)7-9(16)11-10(8-15)17-13(3,4)18-11/h10-11H,7-8H2,1-6H3/t10-,11+,15-/m1/s1
InChIKeyCZTASYGSRGAFPV-JRPNMDOOSA-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-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one

(3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one (PubChem CID 10708182) 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-4,6'-3a,5,7,7a-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-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
PubChem CID10708182
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-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
SMILESCC1(C)O[C@@H]2C[C@@]3(CC(=O)[C@@H]2O1)OC(C)(C)OC3(C)C
InChIInChI=1S/C15H24O5/c1-12(2)15(20-14(5,6)19-12)7-9(16)11-10(8-15)17-13(3,4)18-11/h10-11H,7-8H2,1-6H3/t10-,11+,15-/m1/s1
InChIKeyCZTASYGSRGAFPV-JRPNMDOOSA-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-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one with MolForge

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Related Compounds

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CID 10732978
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CID 11832032
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CID 12178473
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CID 134864306
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Frequently Asked Questions

What is the IUPAC name of (3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-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-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one (CID 10708182) is (3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-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-4,6'-3a,5,7,7a-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-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one is CC1(C)O[C@@H]2C[C@@]3(CC(=O)[C@@H]2O1)OC(C)(C)OC3(C)C.
What is the InChIKey of (3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one?
The InChIKey is CZTASYGSRGAFPV-JRPNMDOOSA-N. The full InChI is InChI=1S/C15H24O5/c1-12(2)15(20-14(5,6)19-12)7-9(16)11-10(8-15)17-13(3,4)18-11/h10-11H,7-8H2,1-6H3/t10-,11+,15-/m1/s1.
What are the key properties of (3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one?
(3'aR,4S,7'aR)-2,2,2',2',5,5-hexamethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-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-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one is sourced from PubChem (CID 10708182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).