(3aR,4'S,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one

C17H26O6 — CID 23244503

IUPAC(3aR,4'S,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one
SMILESC[C@H]1CC(=O)C[C@]12[C@@H]([C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H26O6/c1-9-6-10(18)7-17(9)12(11-8-19-15(2,3)21-11)20-14-13(17)22-16(4,5)23-14/h9,11-14H,6-8H2,1-5H3/t9-,11+,12+,13-,14+,17+/m0/s1
InChIKeyGOAAWCGQVADEPJ-VSKURKJBSA-N
MW326.39 g/mol
LogP2.00
Rot. Bonds1

About (3aR,4'S,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one

(3aR,4'S,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one (PubChem CID 23244503) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is (3aR,4'S,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one.

Molecular Properties

Compound Name(3aR,4'S,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one
PubChem CID23244503
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name(3aR,4'S,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one
SMILESC[C@H]1CC(=O)C[C@]12[C@@H]([C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H26O6/c1-9-6-10(18)7-17(9)12(11-8-19-15(2,3)21-11)20-14-13(17)22-16(4,5)23-14/h9,11-14H,6-8H2,1-5H3/t9-,11+,12+,13-,14+,17+/m0/s1
InChIKeyGOAAWCGQVADEPJ-VSKURKJBSA-N
XLogP2.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,4'S,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4'S,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one?
The IUPAC name of (3aR,4'S,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one (CID 23244503) is (3aR,4'S,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one.
What is the SMILES notation for (3aR,4'S,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one?
The canonical SMILES for (3aR,4'S,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one is C[C@H]1CC(=O)C[C@]12[C@@H]([C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aR,4'S,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one?
The InChIKey is GOAAWCGQVADEPJ-VSKURKJBSA-N. The full InChI is InChI=1S/C17H26O6/c1-9-6-10(18)7-17(9)12(11-8-19-15(2,3)21-11)20-14-13(17)22-16(4,5)23-14/h9,11-14H,6-8H2,1-5H3/t9-,11+,12+,13-,14+,17+/m0/s1.
What are the key properties of (3aR,4'S,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one?
(3aR,4'S,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one has a molecular weight of 326.39 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4'S,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,4'-trimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,3'-cyclopentane]-1'-one is sourced from PubChem (CID 23244503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).