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

C26H46O9 — CID 101390181

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

(3aR,4S,6S,7S,7aR)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-octoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 101390181) has the molecular formula C26H46O9 and a molecular weight of 502.65 g/mol. Its IUPAC name is (3aR,4S,6S,7S,7aR)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-octoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

• Compound Name: (3aR,4S,6S,7S,7aR)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-octoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
• PubChem CID: 101390181
• Molecular Formula: C26H46O9
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.31
• IUPAC Name: (3aR,4S,6S,7S,7aR)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-octoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
• SMILES: CCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@H]3OC(C)(C)O[C@@H]23)[C@H]2OC(C)(C)O[C@@H]12
• InChI: InChI=1S/C26H46O9/c1-8-9-10-11-12-13-14-28-23-22-20(33-26(6,7)35-22)18(16(3)30-23)31-24-21-19(17(27)15(2)29-24)32-25(4,5)34-21/h15-24,27H,8-14H2,1-7H3/t15-,16-,17-,18-,19+,20+,21+,22+,23+,24-/m0/s1
• InChIKey: IMXVAKRNZQXTIM-QGAUAZOFSA-N
• XLogP: 3.64
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aR,4S,6S,7S,7aR)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-octoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 101390181) is (3aR,4S,6S,7S,7aR)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-octoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-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,4S,6S,7S,7aR)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-octoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?

The canonical SMILES for (3aR,4S,6S,7S,7aR)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-octoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is CCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@H]3OC(C)(C)O[C@@H]23)[C@H]2OC(C)(C)O[C@@H]12.

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

The InChIKey is IMXVAKRNZQXTIM-QGAUAZOFSA-N. The full InChI is InChI=1S/C26H46O9/c1-8-9-10-11-12-13-14-28-23-22-20(33-26(6,7)35-22)18(16(3)30-23)31-24-21-19(17(27)15(2)29-24)32-25(4,5)34-21/h15-24,27H,8-14H2,1-7H3/t15-,16-,17-,18-,19+,20+,21+,22+,23+,24-/m0/s1.

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

(3aR,4S,6S,7S,7aR)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-octoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 502.65 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,6S,7S,7aR)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-octoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 101390181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).