(7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid

C22H20O8 — CID 90662413

IUPAC(7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid
SMILESC=C1C(=O)c2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)O)OCO3
InChIInChI=1S/C22H20O8/c1-10-18(22(24)25)19(11-5-16(26-2)21(28-4)17(6-11)27-3)12-7-14-15(30-9-29-14)8-13(12)20(10)23/h5-8,18-19H,1,9H2,2-4H3,(H,24,25)/t18-,19+/m1/s1
InChIKeyHLSXUNBUCPHTDA-MOPGFXCFSA-N
MW412.39 g/mol
LogP3.03
Rot. Bonds5

About (7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid

(7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid (PubChem CID 90662413) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is (7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid.

Molecular Properties

Compound Name(7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid
PubChem CID90662413
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name(7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid
SMILESC=C1C(=O)c2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)O)OCO3
InChIInChI=1S/C22H20O8/c1-10-18(22(24)25)19(11-5-16(26-2)21(28-4)17(6-11)27-3)12-7-14-15(30-9-29-14)8-13(12)20(10)23/h5-8,18-19H,1,9H2,2-4H3,(H,24,25)/t18-,19+/m1/s1
InChIKeyHLSXUNBUCPHTDA-MOPGFXCFSA-N
XLogP3.03
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-2-methyl-6-methylidene-7-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1-benzothiophene-5-carboxylic acid
CID 10524325
8-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 14072855
[(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
CID 101246080
(5aR,8aS,9S)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione
CID 11384371
(5aR,8aS,9R)-7,9-bis(3,4,5-trimethoxyphenyl)-6,8,8a,9-tetrahydro-5aH-[1,3]benzodioxolo[5,6-f]isoindol-5-one
CID 101426657
(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
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
(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
(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
(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)-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

Frequently Asked Questions

What is the IUPAC name of (7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid?
The IUPAC name of (7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid (CID 90662413) is (7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid.
What is the SMILES notation for (7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid?
The canonical SMILES for (7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid is C=C1C(=O)c2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)O)OCO3.
What is the InChIKey of (7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid?
The InChIKey is HLSXUNBUCPHTDA-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H20O8/c1-10-18(22(24)25)19(11-5-16(26-2)21(28-4)17(6-11)27-3)12-7-14-15(30-9-29-14)8-13(12)20(10)23/h5-8,18-19H,1,9H2,2-4H3,(H,24,25)/t18-,19+/m1/s1.
What are the key properties of (7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid?
(7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid has a molecular weight of 412.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid is sourced from PubChem (CID 90662413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).