(3aR,4S,9R,9aR)-4-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one

C30H36O13 — CID 15011297

About (3aR,4S,9R,9aR)-4-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one

(3aR,4S,9R,9aR)-4-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 15011297) has the molecular formula C30H36O13 and a molecular weight of 604.61 g/mol. Its IUPAC name is (3aR,4S,9R,9aR)-4-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

• Compound Name: (3aR,4S,9R,9aR)-4-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
• PubChem CID: 15011297
• Molecular Formula: C30H36O13
• Molecular Weight: 604.61 g/mol
• Exact Mass: 604.22
• IUPAC Name: (3aR,4S,9R,9aR)-4-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
• SMILES: COc1cc2c(cc1OC)[C@@H](O[C@@H]1O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]1O)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(O)c(OC)c1
• InChI: InChI=1S/C30H36O13/c1-12-39-11-21-28(41-12)25(32)26(33)30(42-21)43-27-15-9-18(36-3)17(35-2)8-14(15)22(23-16(27)10-40-29(23)34)13-6-19(37-4)24(31)20(7-13)38-5/h6-9,12,16,21-23,25-28,30-33H,10-11H2,1-5H3/t12-,16+,21-,22-,23+,25-,26-,27-,28-,30+/m1/s1
• InChIKey: VOOAEROZJAKLQI-QRYNCMPLSA-N
• XLogP: 1.63
• TPSA: 160.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.61
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9R,9aR)-4-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one?

The IUPAC name of (3aR,4S,9R,9aR)-4-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one (CID 15011297) is (3aR,4S,9R,9aR)-4-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one.

What is the SMILES notation for (3aR,4S,9R,9aR)-4-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one?

The canonical SMILES for (3aR,4S,9R,9aR)-4-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one is COc1cc2c(cc1OC)[C@@H](O[C@@H]1O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]1O)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(O)c(OC)c1.

What is the InChIKey of (3aR,4S,9R,9aR)-4-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one?

The InChIKey is VOOAEROZJAKLQI-QRYNCMPLSA-N. The full InChI is InChI=1S/C30H36O13/c1-12-39-11-21-28(41-12)25(32)26(33)30(42-21)43-27-15-9-18(36-3)17(35-2)8-14(15)22(23-16(27)10-40-29(23)34)13-6-19(37-4)24(31)20(7-13)38-5/h6-9,12,16,21-23,25-28,30-33H,10-11H2,1-5H3/t12-,16+,21-,22-,23+,25-,26-,27-,28-,30+/m1/s1.

What are the key properties of (3aR,4S,9R,9aR)-4-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one?

(3aR,4S,9R,9aR)-4-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 604.61 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9R,9aR)-4-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 15011297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).