(4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-4a-methyl-1,2,3,4,9,9a-hexahydroxanthene-2,3-diol

C33H42O6 — CID 118629587

IUPAC(4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-4a-methyl-1,2,3,4,9,9a-hexahydroxanthene-2,3-diol
SMILESCOc1cc(/C=C/c2cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2)cc2c1O[C@]1(C)CC(O)C(O)C[C@H]1C2
InChIInChI=1S/C33H42O6/c1-20(2)7-6-8-21(3)9-12-26-27(34)14-23(15-28(26)35)11-10-22-13-24-17-25-18-29(36)30(37)19-33(25,4)39-32(24)31(16-22)38-5/h7,9-11,13-16,25,29-30,34-37H,6,8,12,17-19H2,1-5H3/b11-10+,21-9+/t25-,29?,30?,33-/m1/s1
InChIKeyJEMBSEODWDINDK-TUUYNPOASA-N
MW534.69 g/mol
LogP6.34
Rot. Bonds8

About (4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-4a-methyl-1,2,3,4,9,9a-hexahydroxanthene-2,3-diol

(4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-4a-methyl-1,2,3,4,9,9a-hexahydroxanthene-2,3-diol (PubChem CID 118629587) has the molecular formula C33H42O6 and a molecular weight of 534.69 g/mol. Its IUPAC name is (4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-4a-methyl-1,2,3,4,9,9a-hexahydroxanthene-2,3-diol.

Molecular Properties

Compound Name(4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-4a-methyl-1,2,3,4,9,9a-hexahydroxanthene-2,3-diol
PubChem CID118629587
Molecular FormulaC33H42O6
Molecular Weight534.69 g/mol
Exact Mass534.30
IUPAC Name(4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-4a-methyl-1,2,3,4,9,9a-hexahydroxanthene-2,3-diol
SMILESCOc1cc(/C=C/c2cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2)cc2c1O[C@]1(C)CC(O)C(O)C[C@H]1C2
InChIInChI=1S/C33H42O6/c1-20(2)7-6-8-21(3)9-12-26-27(34)14-23(15-28(26)35)11-10-22-13-24-17-25-18-29(36)30(37)19-33(25,4)39-32(24)31(16-22)38-5/h7,9-11,13-16,25,29-30,34-37H,6,8,12,17-19H2,1-5H3/b11-10+,21-9+/t25-,29?,30?,33-/m1/s1
InChIKeyJEMBSEODWDINDK-TUUYNPOASA-N
XLogP6.34
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-4a-methyl-1,2,3,4,9,9a-hexahydroxanthene-2,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
CID 57397153
(2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
CID 90670094
(7R,8aR,10aR)-2-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(methoxymethoxy)phenyl]ethenyl]-7-hydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthene-4-carbaldehyde
CID 57402352
[(Z)-3-[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-2-hydrazinylprop-1-enyl]-benzylazanide
CID 166463930
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 14163455
2-(3,7-dimethylocta-2,6-dienyl)-5-[2-(4-fluorophenyl)ethenyl]benzene-1,3-diol
CID 75038821
3-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethoxyphenyl]prop-2-en-1-ol
CID 174472780
4-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]benzonitrile
CID 10270710
(2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol
CID 44601440
5-[(E)-2-(7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl)ethenyl]benzene-1,3-diol
CID 67268706
2-[4-[[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-2-(3-methylbut-2-enyl)phenoxy]methyl]triazol-1-yl]-1-(4-methoxyphenyl)ethanone
CID 166463975
(2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 163074365

Frequently Asked Questions

What is the IUPAC name of (4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-4a-methyl-1,2,3,4,9,9a-hexahydroxanthene-2,3-diol?
The IUPAC name of (4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-4a-methyl-1,2,3,4,9,9a-hexahydroxanthene-2,3-diol (CID 118629587) is (4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-4a-methyl-1,2,3,4,9,9a-hexahydroxanthene-2,3-diol.
What is the SMILES notation for (4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-4a-methyl-1,2,3,4,9,9a-hexahydroxanthene-2,3-diol?
The canonical SMILES for (4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-4a-methyl-1,2,3,4,9,9a-hexahydroxanthene-2,3-diol is COc1cc(/C=C/c2cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2)cc2c1O[C@]1(C)CC(O)C(O)C[C@H]1C2.
What is the InChIKey of (4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-4a-methyl-1,2,3,4,9,9a-hexahydroxanthene-2,3-diol?
The InChIKey is JEMBSEODWDINDK-TUUYNPOASA-N. The full InChI is InChI=1S/C33H42O6/c1-20(2)7-6-8-21(3)9-12-26-27(34)14-23(15-28(26)35)11-10-22-13-24-17-25-18-29(36)30(37)19-33(25,4)39-32(24)31(16-22)38-5/h7,9-11,13-16,25,29-30,34-37H,6,8,12,17-19H2,1-5H3/b11-10+,21-9+/t25-,29?,30?,33-/m1/s1.
What are the key properties of (4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-4a-methyl-1,2,3,4,9,9a-hexahydroxanthene-2,3-diol?
(4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-4a-methyl-1,2,3,4,9,9a-hexahydroxanthene-2,3-diol has a molecular weight of 534.69 g/mol, XLogP of 6.34, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-4a-methyl-1,2,3,4,9,9a-hexahydroxanthene-2,3-diol is sourced from PubChem (CID 118629587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).