(3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C40H78O5 — CID 101350660

About (3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 101350660) has the molecular formula C40H78O5 and a molecular weight of 639.06 g/mol. Its IUPAC name is (3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

• Compound Name: (3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
• PubChem CID: 101350660
• Molecular Formula: C40H78O5
• Molecular Weight: 639.06 g/mol
• Exact Mass: 638.58
• IUPAC Name: (3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
• SMILES: CCCCCCCCCCCCCCCCOC[C@H]1OC(OCCCCCCCCCCCCCCCC)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C40H78O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-35-36-37-38(45-40(3,4)44-37)39(43-36)42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h36-39H,5-35H2,1-4H3/t36-,37+,38+,39?/m1/s1
• InChIKey: LSYRDSVKWFSBAA-UDJJYIKDSA-N
• XLogP: 12.23
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 33
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.06
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	0
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 (3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?

The IUPAC name of (3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 101350660) is (3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

What is the SMILES notation for (3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?

The canonical SMILES for (3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is CCCCCCCCCCCCCCCCOC[C@H]1OC(OCCCCCCCCCCCCCCCC)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of (3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?

The InChIKey is LSYRDSVKWFSBAA-UDJJYIKDSA-N. The full InChI is InChI=1S/C40H78O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-35-36-37-38(45-40(3,4)44-37)39(43-36)42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h36-39H,5-35H2,1-4H3/t36-,37+,38+,39?/m1/s1.

What are the key properties of (3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?

(3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 639.06 g/mol, XLogP of 12.23, 33 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 101350660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).