4-[(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxybenzoic acid

C30H32O14 — CID 59835559

IUPAC4-[(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxybenzoic acid
SMILESCOc1cc(C2c3cc4c(cc3[C@@H](OC3OC5COC(C)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1C(=O)O
InChIInChI=1S/C30H32O14/c1-11-38-9-20-27(42-11)24(31)25(32)30(43-20)44-26-14-7-17-16(40-10-41-17)6-13(14)21(22-15(26)8-39-29(22)35)12-4-18(36-2)23(28(33)34)19(5-12)37-3/h4-7,11,15,20-22,24-27,30-32H,8-10H2,1-3H3,(H,33,34)/t11?,15-,20?,21?,22-,24?,25?,26+,27?,30?/m0/s1
InChIKeyXMUCDAQFSHYODM-JRLVPPHHSA-N
MW616.57 g/mol
LogP1.33
Rot. Bonds6

About 4-[(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxybenzoic acid

4-[(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxybenzoic acid (PubChem CID 59835559) has the molecular formula C30H32O14 and a molecular weight of 616.57 g/mol. Its IUPAC name is 4-[(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxybenzoic acid.

Molecular Properties

Compound Name4-[(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxybenzoic acid
PubChem CID59835559
Molecular FormulaC30H32O14
Molecular Weight616.57 g/mol
Exact Mass616.18
IUPAC Name4-[(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxybenzoic acid
SMILESCOc1cc(C2c3cc4c(cc3[C@@H](OC3OC5COC(C)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1C(=O)O
InChIInChI=1S/C30H32O14/c1-11-38-9-20-27(42-11)24(31)25(32)30(43-20)44-26-14-7-17-16(40-10-41-17)6-13(14)21(22-15(26)8-39-29(22)35)12-4-18(36-2)23(28(33)34)19(5-12)37-3/h4-7,11,15,20-22,24-27,30-32H,8-10H2,1-3H3,(H,33,34)/t11?,15-,20?,21?,22-,24?,25?,26+,27?,30?/m0/s1
InChIKeyXMUCDAQFSHYODM-JRLVPPHHSA-N
XLogP1.33
TPSA177.90 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.57
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-[(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxybenzoic acid?
The IUPAC name of 4-[(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxybenzoic acid (CID 59835559) is 4-[(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxybenzoic acid.
What is the SMILES notation for 4-[(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxybenzoic acid?
The canonical SMILES for 4-[(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxybenzoic acid is COc1cc(C2c3cc4c(cc3[C@@H](OC3OC5COC(C)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1C(=O)O.
What is the InChIKey of 4-[(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxybenzoic acid?
The InChIKey is XMUCDAQFSHYODM-JRLVPPHHSA-N. The full InChI is InChI=1S/C30H32O14/c1-11-38-9-20-27(42-11)24(31)25(32)30(43-20)44-26-14-7-17-16(40-10-41-17)6-13(14)21(22-15(26)8-39-29(22)35)12-4-18(36-2)23(28(33)34)19(5-12)37-3/h4-7,11,15,20-22,24-27,30-32H,8-10H2,1-3H3,(H,33,34)/t11?,15-,20?,21?,22-,24?,25?,26+,27?,30?/m0/s1.
What are the key properties of 4-[(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxybenzoic acid?
4-[(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxybenzoic acid has a molecular weight of 616.57 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxybenzoic acid is sourced from PubChem (CID 59835559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).