[(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate

C24H24O8 — CID 10765558

IUPAC[(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
SMILESCOc1cc([C@@H]2c3cc4c(cc3C=C(C=O)[C@H]2COC(C)=O)OCO4)cc(OC)c1OC
InChIInChI=1S/C24H24O8/c1-13(26)30-11-18-16(10-25)5-14-6-19-20(32-12-31-19)9-17(14)23(18)15-7-21(27-2)24(29-4)22(8-15)28-3/h5-10,18,23H,11-12H2,1-4H3/t18-,23-/m1/s1
InChIKeyZDKMUCVTCCMDEQ-WZONZLPQSA-N
MW440.45 g/mol
LogP3.35
Rot. Bonds7

About [(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate

[(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate (PubChem CID 10765558) has the molecular formula C24H24O8 and a molecular weight of 440.45 g/mol. Its IUPAC name is [(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate.

Molecular Properties

Compound Name[(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
PubChem CID10765558
Molecular FormulaC24H24O8
Molecular Weight440.45 g/mol
Exact Mass440.15
IUPAC Name[(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
SMILESCOc1cc([C@@H]2c3cc4c(cc3C=C(C=O)[C@H]2COC(C)=O)OCO4)cc(OC)c1OC
InChIInChI=1S/C24H24O8/c1-13(26)30-11-18-16(10-25)5-14-6-19-20(32-12-31-19)9-17(14)23(18)15-7-21(27-2)24(29-4)22(8-15)28-3/h5-10,18,23H,11-12H2,1-4H3/t18-,23-/m1/s1
InChIKeyZDKMUCVTCCMDEQ-WZONZLPQSA-N
XLogP3.35
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
CID 45484270
[(7R,8R)-6-(propanoyloxymethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl propanoate
CID 100995057
[(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
CID 10369284
methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate
CID 10696287
methyl (7S,8R)-6-(2-hydroxyethyliminomethyl)-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
CID 11397228
[4-[(6-chloropurin-9-yl)methyl]phenyl]methyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
CID 71460204
(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,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde
CID 126603546
(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
[(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
CID 101246080
[(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
[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzothiolo[6,5-f][1,3]benzodioxol-5-yl] acetate
CID 44575860

Frequently Asked Questions

What is the IUPAC name of [(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate?
The IUPAC name of [(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate (CID 10765558) is [(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate.
What is the SMILES notation for [(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate?
The canonical SMILES for [(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate is COc1cc([C@@H]2c3cc4c(cc3C=C(C=O)[C@H]2COC(C)=O)OCO4)cc(OC)c1OC.
What is the InChIKey of [(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate?
The InChIKey is ZDKMUCVTCCMDEQ-WZONZLPQSA-N. The full InChI is InChI=1S/C24H24O8/c1-13(26)30-11-18-16(10-25)5-14-6-19-20(32-12-31-19)9-17(14)23(18)15-7-21(27-2)24(29-4)22(8-15)28-3/h5-10,18,23H,11-12H2,1-4H3/t18-,23-/m1/s1.
What are the key properties of [(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate?
[(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate has a molecular weight of 440.45 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate is sourced from PubChem (CID 10765558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).