(2R,5R,6S)-5-[[(6S,7S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol

C39H66O11 — CID 90287533

About (2R,5R,6S)-5-[[(6S,7S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol

(2R,5R,6S)-5-[[(6S,7S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol (PubChem CID 90287533) has the molecular formula C39H66O11 and a molecular weight of 710.95 g/mol. Its IUPAC name is (2R,5R,6S)-5-[[(6S,7S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol.

Molecular Properties

• Compound Name: (2R,5R,6S)-5-[[(6S,7S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol
• PubChem CID: 90287533
• Molecular Formula: C39H66O11
• Molecular Weight: 710.95 g/mol
• Exact Mass: 710.46
• IUPAC Name: (2R,5R,6S)-5-[[(6S,7S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol
• SMILES: CCCCOC[C@@H]1O[C@@H](O)C(OCCCC)C(OCCCC)[C@@H]1O[C@@H]1OC2COC(c3ccccc3)O[C@@H]2C(OCCCC)[C@@H]1OCCCC
• InChI: InChI=1S/C39H66O11/c1-6-11-21-41-26-29-31(33(42-22-12-7-2)35(37(40)47-29)44-24-14-9-4)50-39-36(45-25-15-10-5)34(43-23-13-8-3)32-30(48-39)27-46-38(49-32)28-19-17-16-18-20-28/h16-20,29-40H,6-15,21-27H2,1-5H3/t29-,30?,31+,32-,33?,34?,35?,36-,37+,38?,39-/m0/s1
• InChIKey: JZHZMZAXXBTUHE-ZPDKEISMSA-N
• XLogP: 6.49
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.95
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6S)-5-[[(6S,7S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol?

The IUPAC name of (2R,5R,6S)-5-[[(6S,7S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol (CID 90287533) is (2R,5R,6S)-5-[[(6S,7S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol.

What is the SMILES notation for (2R,5R,6S)-5-[[(6S,7S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol?

The canonical SMILES for (2R,5R,6S)-5-[[(6S,7S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol is CCCCOC[C@@H]1O[C@@H](O)C(OCCCC)C(OCCCC)[C@@H]1O[C@@H]1OC2COC(c3ccccc3)O[C@@H]2C(OCCCC)[C@@H]1OCCCC.

What is the InChIKey of (2R,5R,6S)-5-[[(6S,7S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol?

The InChIKey is JZHZMZAXXBTUHE-ZPDKEISMSA-N. The full InChI is InChI=1S/C39H66O11/c1-6-11-21-41-26-29-31(33(42-22-12-7-2)35(37(40)47-29)44-24-14-9-4)50-39-36(45-25-15-10-5)34(43-23-13-8-3)32-30(48-39)27-46-38(49-32)28-19-17-16-18-20-28/h16-20,29-40H,6-15,21-27H2,1-5H3/t29-,30?,31+,32-,33?,34?,35?,36-,37+,38?,39-/m0/s1.

What are the key properties of (2R,5R,6S)-5-[[(6S,7S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol?

(2R,5R,6S)-5-[[(6S,7S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol has a molecular weight of 710.95 g/mol, XLogP of 6.49, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6S)-5-[[(6S,7S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol is sourced from PubChem (CID 90287533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).