(5R,5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

C22H22O8 — CID 15108762

IUPAC(5R,5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1ccc([C@@H]2c3cc4c(c(OC)c3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc1OC
InChIInChI=1S/C22H22O8/c1-25-13-5-4-10(6-14(13)26-2)16-11-7-15-20(30-9-29-15)21(27-3)18(11)19(23)12-8-28-22(24)17(12)16/h4-7,12,16-17,19,23H,8-9H2,1-3H3/t12-,16+,17-,19+/m0/s1
InChIKeyOUBXNLHKULQZHY-UXDKQJBESA-N
MW414.41 g/mol
LogP2.41
Rot. Bonds4

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

(5R,5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 15108762) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is (5R,5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5R,5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID15108762
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Name(5R,5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1ccc([C@@H]2c3cc4c(c(OC)c3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc1OC
InChIInChI=1S/C22H22O8/c1-25-13-5-4-10(6-14(13)26-2)16-11-7-15-20(30-9-29-15)21(27-3)18(11)19(23)12-8-28-22(24)17(12)16/h4-7,12,16-17,19,23H,8-9H2,1-3H3/t12-,16+,17-,19+/m0/s1
InChIKeyOUBXNLHKULQZHY-UXDKQJBESA-N
XLogP2.41
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(5R,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 90658525
(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
9-(1,3-benzodioxol-5-yl)-4-methoxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxole-5-carbonitrile
CID 78071580
(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
(3aS,4R,9S,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
CID 162951250
(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
[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
(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
(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
(5R,8aR,9R)-5-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11212513

Frequently Asked Questions

What is the IUPAC name of (5R,5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The IUPAC name of (5R,5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 15108762) is (5R,5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5R,5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5R,5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1ccc([C@@H]2c3cc4c(c(OC)c3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc1OC.
What is the InChIKey of (5R,5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The InChIKey is OUBXNLHKULQZHY-UXDKQJBESA-N. The full InChI is InChI=1S/C22H22O8/c1-25-13-5-4-10(6-14(13)26-2)16-11-7-15-20(30-9-29-15)21(27-3)18(11)19(23)12-8-28-22(24)17(12)16/h4-7,12,16-17,19,23H,8-9H2,1-3H3/t12-,16+,17-,19+/m0/s1.
What are the key properties of (5R,5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
(5R,5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 414.41 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 15108762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).