(4aR,6S,7R,8R,8aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C33H50O10 — CID 100940507

About (4aR,6S,7R,8R,8aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(4aR,6S,7R,8R,8aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 100940507) has the molecular formula C33H50O10 and a molecular weight of 606.75 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

• Compound Name: (4aR,6S,7R,8R,8aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
• PubChem CID: 100940507
• Molecular Formula: C33H50O10
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.34
• IUPAC Name: (4aR,6S,7R,8R,8aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
• SMILES: C=CCCC[C@H](CCCCC)O[C@@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1O
• InChI: InChI=1S/C33H50O10/c1-6-8-11-17-22(18-12-9-7-2)38-32-29(28-26(20(3)37-32)42-33(4,5)43-28)41-31-25(35)24(34)27-23(39-31)19-36-30(40-27)21-15-13-10-14-16-21/h6,10,13-16,20,22-32,34-35H,1,7-9,11-12,17-19H2,2-5H3/t20-,22-,23-,24-,25-,26+,27-,28+,29-,30?,31+,32+/m1/s1
• InChIKey: YTORYWCTRMVBMQ-QXEPQZKBSA-N
• XLogP: 4.52
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

The IUPAC name of (4aR,6S,7R,8R,8aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 100940507) is (4aR,6S,7R,8R,8aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

What is the SMILES notation for (4aR,6S,7R,8R,8aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

The canonical SMILES for (4aR,6S,7R,8R,8aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is C=CCCC[C@H](CCCCC)O[C@@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1O.

What is the InChIKey of (4aR,6S,7R,8R,8aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

The InChIKey is YTORYWCTRMVBMQ-QXEPQZKBSA-N. The full InChI is InChI=1S/C33H50O10/c1-6-8-11-17-22(18-12-9-7-2)38-32-29(28-26(20(3)37-32)42-33(4,5)43-28)41-31-25(35)24(34)27-23(39-31)19-36-30(40-27)21-15-13-10-14-16-21/h6,10,13-16,20,22-32,34-35H,1,7-9,11-12,17-19H2,2-5H3/t20-,22-,23-,24-,25-,26+,27-,28+,29-,30?,31+,32+/m1/s1.

What are the key properties of (4aR,6S,7R,8R,8aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

(4aR,6S,7R,8R,8aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 606.75 g/mol, XLogP of 4.52, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,7R,8R,8aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 100940507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).