(3aS,4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

C9H16O4 — CID 101075513

IUPAC(3aS,4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCO[C@@H]1OCC[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H16O4/c1-9(2)12-6-4-5-11-8(10-3)7(6)13-9/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m0/s1
InChIKeyDLWMGDSIRIZGAT-BIIVOSGPSA-N
MW188.22 g/mol
LogP0.90
Rot. Bonds1

About (3aS,4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

(3aS,4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 101075513) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (3aS,4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Name(3aS,4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
PubChem CID101075513
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(3aS,4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCO[C@@H]1OCC[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H16O4/c1-9(2)12-6-4-5-11-8(10-3)7(6)13-9/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m0/s1
InChIKeyDLWMGDSIRIZGAT-BIIVOSGPSA-N
XLogP0.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of (3aS,4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 101075513) is (3aS,4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for (3aS,4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for (3aS,4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is CO[C@@H]1OCC[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aS,4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is DLWMGDSIRIZGAT-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H16O4/c1-9(2)12-6-4-5-11-8(10-3)7(6)13-9/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m0/s1.
What are the key properties of (3aS,4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
(3aS,4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 188.22 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 101075513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).