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

C9H14O5 — CID 15512153

IUPAC(3aS,7R,7aS)-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCO[C@H]1C(=O)OC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H14O5/c1-9(2)13-5-4-12-8(10)7(11-3)6(5)14-9/h5-7H,4H2,1-3H3/t5-,6-,7+/m0/s1
InChIKeyODCKSMGJKRXUOK-LYFYHCNISA-N
MW202.21 g/mol
LogP0.08
Rot. Bonds1

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

(3aS,7R,7aS)-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one (PubChem CID 15512153) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (3aS,7R,7aS)-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one.

Molecular Properties

Compound Name(3aS,7R,7aS)-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
PubChem CID15512153
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(3aS,7R,7aS)-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCO[C@H]1C(=O)OC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H14O5/c1-9(2)13-5-4-12-8(10)7(11-3)6(5)14-9/h5-7H,4H2,1-3H3/t5-,6-,7+/m0/s1
InChIKeyODCKSMGJKRXUOK-LYFYHCNISA-N
XLogP0.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aS)-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The IUPAC name of (3aS,7R,7aS)-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one (CID 15512153) is (3aS,7R,7aS)-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one.
What is the SMILES notation for (3aS,7R,7aS)-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The canonical SMILES for (3aS,7R,7aS)-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one is CO[C@H]1C(=O)OC[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aS,7R,7aS)-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The InChIKey is ODCKSMGJKRXUOK-LYFYHCNISA-N. The full InChI is InChI=1S/C9H14O5/c1-9(2)13-5-4-12-8(10)7(11-3)6(5)14-9/h5-7H,4H2,1-3H3/t5-,6-,7+/m0/s1.
What are the key properties of (3aS,7R,7aS)-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
(3aS,7R,7aS)-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one has a molecular weight of 202.21 g/mol, XLogP of 0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one is sourced from PubChem (CID 15512153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).