(7aR)-4-(butoxymethyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one

C11H16O5 — CID 71163837

IUPAC(7aR)-4-(butoxymethyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
SMILESCCCCOCC1OC=C[C@H]2OC(=O)OC12
InChIInChI=1S/C11H16O5/c1-2-3-5-13-7-9-10-8(4-6-14-9)15-11(12)16-10/h4,6,8-10H,2-3,5,7H2,1H3/t8-,9?,10?/m1/s1
InChIKeyVLQBBMOTHBNHOU-XNWIYYODSA-N
MW228.24 g/mol
LogP1.62
Rot. Bonds5

About (7aR)-4-(butoxymethyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one

(7aR)-4-(butoxymethyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one (PubChem CID 71163837) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (7aR)-4-(butoxymethyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one.

Molecular Properties

Compound Name(7aR)-4-(butoxymethyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
PubChem CID71163837
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(7aR)-4-(butoxymethyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
SMILESCCCCOCC1OC=C[C@H]2OC(=O)OC12
InChIInChI=1S/C11H16O5/c1-2-3-5-13-7-9-10-8(4-6-14-9)15-11(12)16-10/h4,6,8-10H,2-3,5,7H2,1H3/t8-,9?,10?/m1/s1
InChIKeyVLQBBMOTHBNHOU-XNWIYYODSA-N
XLogP1.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (7aR)-4-(butoxymethyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7aR)-4-(butoxymethyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
The IUPAC name of (7aR)-4-(butoxymethyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one (CID 71163837) is (7aR)-4-(butoxymethyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one.
What is the SMILES notation for (7aR)-4-(butoxymethyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
The canonical SMILES for (7aR)-4-(butoxymethyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one is CCCCOCC1OC=C[C@H]2OC(=O)OC12.
What is the InChIKey of (7aR)-4-(butoxymethyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
The InChIKey is VLQBBMOTHBNHOU-XNWIYYODSA-N. The full InChI is InChI=1S/C11H16O5/c1-2-3-5-13-7-9-10-8(4-6-14-9)15-11(12)16-10/h4,6,8-10H,2-3,5,7H2,1H3/t8-,9?,10?/m1/s1.
What are the key properties of (7aR)-4-(butoxymethyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
(7aR)-4-(butoxymethyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one has a molecular weight of 228.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-4-(butoxymethyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one is sourced from PubChem (CID 71163837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).