(4aR,6S,7R,8R,8aS)-6-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C30H48O9 — CID 101467405

About (4aR,6S,7R,8R,8aS)-6-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(4aR,6S,7R,8R,8aS)-6-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 101467405) has the molecular formula C30H48O9 and a molecular weight of 552.71 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aS)-6-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-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-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
• PubChem CID: 101467405
• Molecular Formula: C30H48O9
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.33
• IUPAC Name: (4aR,6S,7R,8R,8aS)-6-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
• SMILES: COC[C@@]1(O)CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1[C@@H](O[C@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C
• InChI: InChI=1S/C30H48O9/c1-15(2)17-8-10-29(6)12-19-18(9-11-30(19,34)14-35-7)16(3)22(31)26(21(17)29)38-27-24(33)23(32)25-20(37-27)13-36-28(4,5)39-25/h12,15-16,18,20,22-27,31-34H,8-11,13-14H2,1-7H3/b19-12+/t16-,18+,20-,22-,23-,24-,25-,26-,27-,29-,30+/m1/s1
• InChIKey: RGEBEGDIDBNSOC-IFACKABFSA-N
• XLogP: 2.45
• TPSA: 127.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aS)-6-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-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-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 101467405) is (4aR,6S,7R,8R,8aS)-6-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-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-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-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-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is COC[C@@]1(O)CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1[C@@H](O[C@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C.

What is the InChIKey of (4aR,6S,7R,8R,8aS)-6-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

The InChIKey is RGEBEGDIDBNSOC-IFACKABFSA-N. The full InChI is InChI=1S/C30H48O9/c1-15(2)17-8-10-29(6)12-19-18(9-11-30(19,34)14-35-7)16(3)22(31)26(21(17)29)38-27-24(33)23(32)25-20(37-27)13-36-28(4,5)39-25/h12,15-16,18,20,22-27,31-34H,8-11,13-14H2,1-7H3/b19-12+/t16-,18+,20-,22-,23-,24-,25-,26-,27-,29-,30+/m1/s1.

What are the key properties of (4aR,6S,7R,8R,8aS)-6-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

(4aR,6S,7R,8R,8aS)-6-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 552.71 g/mol, XLogP of 2.45, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,7R,8R,8aS)-6-[[(1E,3R,8R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 101467405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).