(3'aR,4S,7'aR)-2,2,2'-trimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one

C11H16O6 — CID 59875209

IUPAC(3'aR,4S,7'aR)-2,2,2'-trimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one
SMILESCC1O[C@@H]2CO[C@]3(COC(C)(C)O3)C(=O)[C@@H]2O1
InChIInChI=1S/C11H16O6/c1-6-15-7-4-13-11(9(12)8(7)16-6)5-14-10(2,3)17-11/h6-8H,4-5H2,1-3H3/t6?,7-,8-,11+/m1/s1
InChIKeyAALPLRXLIBREMT-YEHZVILMSA-N
MW244.24 g/mol
LogP0.19
Rot. Bonds

About (3'aR,4S,7'aR)-2,2,2'-trimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one

(3'aR,4S,7'aR)-2,2,2'-trimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one (PubChem CID 59875209) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is (3'aR,4S,7'aR)-2,2,2'-trimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one.

Molecular Properties

Compound Name(3'aR,4S,7'aR)-2,2,2'-trimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one
PubChem CID59875209
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name(3'aR,4S,7'aR)-2,2,2'-trimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one
SMILESCC1O[C@@H]2CO[C@]3(COC(C)(C)O3)C(=O)[C@@H]2O1
InChIInChI=1S/C11H16O6/c1-6-15-7-4-13-11(9(12)8(7)16-6)5-14-10(2,3)17-11/h6-8H,4-5H2,1-3H3/t6?,7-,8-,11+/m1/s1
InChIKeyAALPLRXLIBREMT-YEHZVILMSA-N
XLogP0.19
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3'aR,4S,7'aR)-2,2,2'-trimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,4S,7'aR)-2,2,2'-trimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one?
The IUPAC name of (3'aR,4S,7'aR)-2,2,2'-trimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one (CID 59875209) is (3'aR,4S,7'aR)-2,2,2'-trimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one.
What is the SMILES notation for (3'aR,4S,7'aR)-2,2,2'-trimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one?
The canonical SMILES for (3'aR,4S,7'aR)-2,2,2'-trimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one is CC1O[C@@H]2CO[C@]3(COC(C)(C)O3)C(=O)[C@@H]2O1.
What is the InChIKey of (3'aR,4S,7'aR)-2,2,2'-trimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one?
The InChIKey is AALPLRXLIBREMT-YEHZVILMSA-N. The full InChI is InChI=1S/C11H16O6/c1-6-15-7-4-13-11(9(12)8(7)16-6)5-14-10(2,3)17-11/h6-8H,4-5H2,1-3H3/t6?,7-,8-,11+/m1/s1.
What are the key properties of (3'aR,4S,7'aR)-2,2,2'-trimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one?
(3'aR,4S,7'aR)-2,2,2'-trimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one has a molecular weight of 244.24 g/mol, XLogP of 0.19, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4S,7'aR)-2,2,2'-trimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one is sourced from PubChem (CID 59875209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).