(5R,5aS,8aR,9R)-5,6-dihydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

C22H22O9 — CID 10550557

IUPAC(5R,5aS,8aR,9R)-5,6-dihydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3C(O)OC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C22H22O9/c1-26-14-4-9(5-15(27-2)20(14)28-3)16-10-6-12-13(30-8-29-12)7-11(10)19(23)18-17(16)21(24)31-22(18)25/h4-7,16-19,22-23,25H,8H2,1-3H3/t16-,17-,18+,19+,22?/m1/s1
InChIKeyHWZCNIHKYPEGHZ-ILOXZOPCSA-N
MW430.41 g/mol
LogP1.73
Rot. Bonds4

About (5R,5aS,8aR,9R)-5,6-dihydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

(5R,5aS,8aR,9R)-5,6-dihydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 10550557) has the molecular formula C22H22O9 and a molecular weight of 430.41 g/mol. Its IUPAC name is (5R,5aS,8aR,9R)-5,6-dihydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5R,5aS,8aR,9R)-5,6-dihydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID10550557
Molecular FormulaC22H22O9
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Name(5R,5aS,8aR,9R)-5,6-dihydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3C(O)OC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C22H22O9/c1-26-14-4-9(5-15(27-2)20(14)28-3)16-10-6-12-13(30-8-29-12)7-11(10)19(23)18-17(16)21(24)31-22(18)25/h4-7,16-19,22-23,25H,8H2,1-3H3/t16-,17-,18+,19+,22?/m1/s1
InChIKeyHWZCNIHKYPEGHZ-ILOXZOPCSA-N
XLogP1.73
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5R,5aS,8aR,9R)-5,6-dihydroxy-9-(3,4,5-trimethoxyphenyl)-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,5aS,8aR,9R)-6-amino-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 69216929
(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,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,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,6S,7R,8R)-6,7-bis(hydroxymethyl)-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
CID 10549937
(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
(5R,5aS,8aS,9R)-5-amino-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10024722
(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 11909232
(6S,7R,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 11909210
(5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde
CID 126603546
[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

Frequently Asked Questions

What is the IUPAC name of (5R,5aS,8aR,9R)-5,6-dihydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The IUPAC name of (5R,5aS,8aR,9R)-5,6-dihydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 10550557) is (5R,5aS,8aR,9R)-5,6-dihydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5R,5aS,8aR,9R)-5,6-dihydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5R,5aS,8aR,9R)-5,6-dihydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3C(O)OC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of (5R,5aS,8aR,9R)-5,6-dihydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The InChIKey is HWZCNIHKYPEGHZ-ILOXZOPCSA-N. The full InChI is InChI=1S/C22H22O9/c1-26-14-4-9(5-15(27-2)20(14)28-3)16-10-6-12-13(30-8-29-12)7-11(10)19(23)18-17(16)21(24)31-22(18)25/h4-7,16-19,22-23,25H,8H2,1-3H3/t16-,17-,18+,19+,22?/m1/s1.
What are the key properties of (5R,5aS,8aR,9R)-5,6-dihydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
(5R,5aS,8aR,9R)-5,6-dihydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 430.41 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aS,8aR,9R)-5,6-dihydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 10550557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).