(3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

C25H48O5 — CID 122398507

About (3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 122398507) has the molecular formula C25H48O5 and a molecular weight of 428.65 g/mol. Its IUPAC name is (3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

• Compound Name: (3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
• PubChem CID: 122398507
• Molecular Formula: C25H48O5
• Molecular Weight: 428.65 g/mol
• Exact Mass: 428.35
• IUPAC Name: (3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
• SMILES: CCCCCCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O)[C@H]2OC(C)(C)O[C@@H]12
• InChI: InChI=1S/C25H48O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-24-23-22(21(26)20(2)28-24)29-25(3,4)30-23/h20-24,26H,5-19H2,1-4H3/t20-,21-,22+,23+,24+/m0/s1
• InChIKey: JPLYCRXAOVSVEY-QJUOVVKFSA-N
• XLogP: 6.11
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.65
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?

The IUPAC name of (3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 122398507) is (3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

What is the SMILES notation for (3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?

The canonical SMILES for (3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is CCCCCCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O)[C@H]2OC(C)(C)O[C@@H]12.

What is the InChIKey of (3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?

The InChIKey is JPLYCRXAOVSVEY-QJUOVVKFSA-N. The full InChI is InChI=1S/C25H48O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-24-23-22(21(26)20(2)28-24)29-25(3,4)30-23/h20-24,26H,5-19H2,1-4H3/t20-,21-,22+,23+,24+/m0/s1.

What are the key properties of (3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?

(3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 428.65 g/mol, XLogP of 6.11, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 122398507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).