5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

C21H20O8 — CID 70958625

IUPAC5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(CO)c1O
InChIInChI=1S/C21H20O8/c1-26-16-3-9(2-10(6-22)19(16)23)17-11-4-14-15(29-8-28-14)5-12(11)20(24)13-7-27-21(25)18(13)17/h2-5,13,17-18,20,22-24H,6-8H2,1H3
InChIKeyYNLZKQAAWHAHJD-UHFFFAOYSA-N
MW400.38 g/mol
LogP1.59
Rot. Bonds3

About 5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 70958625) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is 5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID70958625
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(CO)c1O
InChIInChI=1S/C21H20O8/c1-26-16-3-9(2-10(6-22)19(16)23)17-11-4-14-15(29-8-28-14)5-12(11)20(24)13-7-27-21(25)18(13)17/h2-5,13,17-18,20,22-24H,6-8H2,1H3
InChIKeyYNLZKQAAWHAHJD-UHFFFAOYSA-N
XLogP1.59
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one with MolForge

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Related Compounds

(5R,5aR,8aR,9R)-5-hydroxy-9-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 59584457
(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;ethanol
CID 67769446
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;hydrate
CID 56967273
(5R,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 14768893
[4-[(5S,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] acetate
CID 11091490
(5S,5aS,8aR,9R)-5-(dimethylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 90661892
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]acetamide
CID 10433409
(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;1-chloroprop-2-en-1-amine
CID 67875291
(5S,5aR,8aR,9R)-9-[4-(1-ethoxyethoxy)-3,5-dimethoxyphenyl]-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 57333634
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(propan-2-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 10003420
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 68740894

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The IUPAC name of 5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 70958625) is 5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.
What is the SMILES notation for 5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The canonical SMILES for 5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(CO)c1O.
What is the InChIKey of 5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The InChIKey is YNLZKQAAWHAHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O8/c1-26-16-3-9(2-10(6-22)19(16)23)17-11-4-14-15(29-8-28-14)5-12(11)20(24)13-7-27-21(25)18(13)17/h2-5,13,17-18,20,22-24H,6-8H2,1H3.
What are the key properties of 5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 400.38 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 70958625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).