(3aR,4R,6S,7aS)-4-methoxy-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one

C10H16O5 — CID 10856890

IUPAC(3aR,4R,6S,7aS)-4-methoxy-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
SMILESCO[C@@H]1O[C@@H](C)C(=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H16O5/c1-5-6(11)7-8(9(12-4)13-5)15-10(2,3)14-7/h5,7-9H,1-4H3/t5-,7+,8+,9+/m0/s1
InChIKeyKJWWTYGUBFMPSA-KDBVAPGDSA-N
MW216.23 g/mol
LogP0.47
Rot. Bonds1

About (3aR,4R,6S,7aS)-4-methoxy-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one

(3aR,4R,6S,7aS)-4-methoxy-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one (PubChem CID 10856890) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (3aR,4R,6S,7aS)-4-methoxy-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one.

Molecular Properties

Compound Name(3aR,4R,6S,7aS)-4-methoxy-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
PubChem CID10856890
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(3aR,4R,6S,7aS)-4-methoxy-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
SMILESCO[C@@H]1O[C@@H](C)C(=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H16O5/c1-5-6(11)7-8(9(12-4)13-5)15-10(2,3)14-7/h5,7-9H,1-4H3/t5-,7+,8+,9+/m0/s1
InChIKeyKJWWTYGUBFMPSA-KDBVAPGDSA-N
XLogP0.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,7aS)-4-methoxy-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The IUPAC name of (3aR,4R,6S,7aS)-4-methoxy-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one (CID 10856890) is (3aR,4R,6S,7aS)-4-methoxy-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one.
What is the SMILES notation for (3aR,4R,6S,7aS)-4-methoxy-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The canonical SMILES for (3aR,4R,6S,7aS)-4-methoxy-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one is CO[C@@H]1O[C@@H](C)C(=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aR,4R,6S,7aS)-4-methoxy-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The InChIKey is KJWWTYGUBFMPSA-KDBVAPGDSA-N. The full InChI is InChI=1S/C10H16O5/c1-5-6(11)7-8(9(12-4)13-5)15-10(2,3)14-7/h5,7-9H,1-4H3/t5-,7+,8+,9+/m0/s1.
What are the key properties of (3aR,4R,6S,7aS)-4-methoxy-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
(3aR,4R,6S,7aS)-4-methoxy-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one has a molecular weight of 216.23 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,7aS)-4-methoxy-2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one is sourced from PubChem (CID 10856890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).