(3aR,6S,7R,7aR)-2,2,6,7-tetramethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one

C13H20O4 — CID 59071264

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

(3aR,6S,7R,7aR)-2,2,6,7-tetramethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one (PubChem CID 59071264) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3aR,6S,7R,7aR)-2,2,6,7-tetramethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one.

Molecular Properties

• Compound Name: (3aR,6S,7R,7aR)-2,2,6,7-tetramethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
• PubChem CID: 59071264
• Molecular Formula: C13H20O4
• Molecular Weight: 240.30 g/mol
• Exact Mass: 240.14
• IUPAC Name: (3aR,6S,7R,7aR)-2,2,6,7-tetramethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
• SMILES: C=CC[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
• InChI: InChI=1S/C13H20O4/c1-6-7-13(5)8(2)9-10(11(14)17-13)16-12(3,4)15-9/h6,8-10H,1,7H2,2-5H3/t8-,9-,10-,13+/m1/s1
• InChIKey: DWOJOLYCALSASF-PRFIWBCESA-N
• XLogP: 2.03
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	240.30
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7R,7aR)-2,2,6,7-tetramethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?

The IUPAC name of (3aR,6S,7R,7aR)-2,2,6,7-tetramethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one (CID 59071264) is (3aR,6S,7R,7aR)-2,2,6,7-tetramethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one.

What is the SMILES notation for (3aR,6S,7R,7aR)-2,2,6,7-tetramethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?

The canonical SMILES for (3aR,6S,7R,7aR)-2,2,6,7-tetramethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one is C=CC[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C.

What is the InChIKey of (3aR,6S,7R,7aR)-2,2,6,7-tetramethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?

The InChIKey is DWOJOLYCALSASF-PRFIWBCESA-N. The full InChI is InChI=1S/C13H20O4/c1-6-7-13(5)8(2)9-10(11(14)17-13)16-12(3,4)15-9/h6,8-10H,1,7H2,2-5H3/t8-,9-,10-,13+/m1/s1.

What are the key properties of (3aR,6S,7R,7aR)-2,2,6,7-tetramethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?

(3aR,6S,7R,7aR)-2,2,6,7-tetramethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one has a molecular weight of 240.30 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6S,7R,7aR)-2,2,6,7-tetramethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one is sourced from PubChem (CID 59071264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).