(3aS,6R,7aS)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one

C13H20O5 — CID 58479495

IUPAC(3aS,6R,7aS)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one
SMILESCC1(C)CC[C@@]2(OC[C@@H]3OC(C)(C)O[C@@H]3C2=O)O1
InChIInChI=1S/C13H20O5/c1-11(2)5-6-13(18-11)10(14)9-8(7-15-13)16-12(3,4)17-9/h8-9H,5-7H2,1-4H3/t8-,9-,13+/m0/s1
InChIKeyURGARNKTXABLNT-MWODSPESSA-N
MW256.30 g/mol
LogP1.39
Rot. Bonds

About (3aS,6R,7aS)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one

(3aS,6R,7aS)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one (PubChem CID 58479495) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3aS,6R,7aS)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one.

Molecular Properties

Compound Name(3aS,6R,7aS)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one
PubChem CID58479495
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(3aS,6R,7aS)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one
SMILESCC1(C)CC[C@@]2(OC[C@@H]3OC(C)(C)O[C@@H]3C2=O)O1
InChIInChI=1S/C13H20O5/c1-11(2)5-6-13(18-11)10(14)9-8(7-15-13)16-12(3,4)17-9/h8-9H,5-7H2,1-4H3/t8-,9-,13+/m0/s1
InChIKeyURGARNKTXABLNT-MWODSPESSA-N
XLogP1.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6R,7aS)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7aS)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one?
The IUPAC name of (3aS,6R,7aS)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one (CID 58479495) is (3aS,6R,7aS)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one.
What is the SMILES notation for (3aS,6R,7aS)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one?
The canonical SMILES for (3aS,6R,7aS)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one is CC1(C)CC[C@@]2(OC[C@@H]3OC(C)(C)O[C@@H]3C2=O)O1.
What is the InChIKey of (3aS,6R,7aS)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one?
The InChIKey is URGARNKTXABLNT-MWODSPESSA-N. The full InChI is InChI=1S/C13H20O5/c1-11(2)5-6-13(18-11)10(14)9-8(7-15-13)16-12(3,4)17-9/h8-9H,5-7H2,1-4H3/t8-,9-,13+/m0/s1.
What are the key properties of (3aS,6R,7aS)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one?
(3aS,6R,7aS)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one has a molecular weight of 256.30 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7aS)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one is sourced from PubChem (CID 58479495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).