5-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

C30H34O12 — CID 118177895

IUPAC5-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc(C2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3C)C3COC(=O)C23)OCO4)cc(OC)c1O
InChIInChI=1S/C30H34O12/c1-12-25(31)28-22(10-36-13(2)40-28)41-30(12)42-27-16-8-19-18(38-11-39-19)7-15(16)23(24-17(27)9-37-29(24)33)14-5-20(34-3)26(32)21(6-14)35-4/h5-8,12-13,17,22-25,27-28,30-32H,9-11H2,1-4H3/t12-,13-,17?,22-,23?,24?,25-,27?,28-,30+/m1/s1
InChIKeyDZIBDXBOLFHSHP-ATDAEBPLSA-N
MW586.59 g/mol
LogP2.61
Rot. Bonds5

About 5-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

5-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 118177895) has the molecular formula C30H34O12 and a molecular weight of 586.59 g/mol. Its IUPAC name is 5-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name5-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID118177895
Molecular FormulaC30H34O12
Molecular Weight586.59 g/mol
Exact Mass586.21
IUPAC Name5-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc(C2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3C)C3COC(=O)C23)OCO4)cc(OC)c1O
InChIInChI=1S/C30H34O12/c1-12-25(31)28-22(10-36-13(2)40-28)41-30(12)42-27-16-8-19-18(38-11-39-19)7-15(16)23(24-17(27)9-37-29(24)33)14-5-20(34-3)26(32)21(6-14)35-4/h5-8,12-13,17,22-25,27-28,30-32H,9-11H2,1-4H3/t12-,13-,17?,22-,23?,24?,25-,27?,28-,30+/m1/s1
InChIKeyDZIBDXBOLFHSHP-ATDAEBPLSA-N
XLogP2.61
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.59
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The IUPAC name of 5-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 118177895) is 5-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.
What is the SMILES notation for 5-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The canonical SMILES for 5-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1cc(C2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3C)C3COC(=O)C23)OCO4)cc(OC)c1O.
What is the InChIKey of 5-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The InChIKey is DZIBDXBOLFHSHP-ATDAEBPLSA-N. The full InChI is InChI=1S/C30H34O12/c1-12-25(31)28-22(10-36-13(2)40-28)41-30(12)42-27-16-8-19-18(38-11-39-19)7-15(16)23(24-17(27)9-37-29(24)33)14-5-20(34-3)26(32)21(6-14)35-4/h5-8,12-13,17,22-25,27-28,30-32H,9-11H2,1-4H3/t12-,13-,17?,22-,23?,24?,25-,27?,28-,30+/m1/s1.
What are the key properties of 5-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
5-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 586.59 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 118177895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).