(5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde

C23H26O8 — CID 126603546

IUPAC(5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde
SMILESCOC[C@H]1C(C=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2[C@@H]1O)OCO3
InChIInChI=1S/C23H26O8/c1-26-10-16-15(9-24)21(12-5-19(27-2)23(29-4)20(6-12)28-3)13-7-17-18(31-11-30-17)8-14(13)22(16)25/h5-9,15-16,21-22,25H,10-11H2,1-4H3/t15?,16-,21+,22-/m0/s1
InChIKeyZDDMZICLXOHXGD-AHCKASEFSA-N
MW430.45 g/mol
LogP2.70
Rot. Bonds7

About (5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde

(5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde (PubChem CID 126603546) has the molecular formula C23H26O8 and a molecular weight of 430.45 g/mol. Its IUPAC name is (5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde.

Molecular Properties

Compound Name(5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde
PubChem CID126603546
Molecular FormulaC23H26O8
Molecular Weight430.45 g/mol
Exact Mass430.16
IUPAC Name(5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde
SMILESCOC[C@H]1C(C=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2[C@@H]1O)OCO3
InChIInChI=1S/C23H26O8/c1-26-10-16-15(9-24)21(12-5-19(27-2)23(29-4)20(6-12)28-3)13-7-17-18(31-11-30-17)8-14(13)22(16)25/h5-9,15-16,21-22,25H,10-11H2,1-4H3/t15?,16-,21+,22-/m0/s1
InChIKeyZDDMZICLXOHXGD-AHCKASEFSA-N
XLogP2.70
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(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,6S,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 25022072
tert-butyl (5R,6R,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 102275318
N-[(7S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]-2-(phosphanylamino)acetamide
CID 89193573
(5R,6S,7R,8R)-N-ethyl-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxamide
CID 45484287
prop-2-enyl (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 45484277
(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
[(5R,6R,7S,8R)-6-(hydroxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol
CID 15819303
(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,6R,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid;3-methylhexane
CID 174862139

Frequently Asked Questions

What is the IUPAC name of (5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde?
The IUPAC name of (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) is (5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde.
What is the SMILES notation for (5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde?
The canonical SMILES for (5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde is COC[C@H]1C(C=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2[C@@H]1O)OCO3.
What is the InChIKey of (5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde?
The InChIKey is ZDDMZICLXOHXGD-AHCKASEFSA-N. The full InChI is InChI=1S/C23H26O8/c1-26-10-16-15(9-24)21(12-5-19(27-2)23(29-4)20(6-12)28-3)13-7-17-18(31-11-30-17)8-14(13)22(16)25/h5-9,15-16,21-22,25H,10-11H2,1-4H3/t15?,16-,21+,22-/m0/s1.
What are the key properties of (5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde?
(5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde has a molecular weight of 430.45 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde is sourced from PubChem (CID 126603546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).