5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol

C35H46O5 — CID 11272781

IUPAC5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol
SMILESCOc1cc(/C=C/c2cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C35H46O5/c1-22(2)9-8-10-23(3)11-14-27-28(36)18-25(19-29(27)37)13-12-24-17-26-21-31-34(4,5)32(38)15-16-35(31,6)40-33(26)30(20-24)39-7/h9,11-13,17-20,31-32,36-38H,8,10,14-16,21H2,1-7H3/b13-12+,23-11+/t31-,32-,35-/m1/s1
InChIKeyKFXCPWWUGCRWRS-KFNWDQBUSA-N
MW546.75 g/mol
LogP8.00
Rot. Bonds8

About 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol

5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol (PubChem CID 11272781) has the molecular formula C35H46O5 and a molecular weight of 546.75 g/mol. Its IUPAC name is 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol
PubChem CID11272781
Molecular FormulaC35H46O5
Molecular Weight546.75 g/mol
Exact Mass546.33
IUPAC Name5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol
SMILESCOc1cc(/C=C/c2cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C35H46O5/c1-22(2)9-8-10-23(3)11-14-27-28(36)18-25(19-29(27)37)13-12-24-17-26-21-31-34(4,5)32(38)15-16-35(31,6)40-33(26)30(20-24)39-7/h9,11-13,17-20,31-32,36-38H,8,10,14-16,21H2,1-7H3/b13-12+,23-11+/t31-,32-,35-/m1/s1
InChIKeyKFXCPWWUGCRWRS-KFNWDQBUSA-N
XLogP8.00
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol?
The IUPAC name of 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol (CID 11272781) is 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol?
The canonical SMILES for 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol is COc1cc(/C=C/c2cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2.
What is the InChIKey of 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol?
The InChIKey is KFXCPWWUGCRWRS-KFNWDQBUSA-N. The full InChI is InChI=1S/C35H46O5/c1-22(2)9-8-10-23(3)11-14-27-28(36)18-25(19-29(27)37)13-12-24-17-26-21-31-34(4,5)32(38)15-16-35(31,6)40-33(26)30(20-24)39-7/h9,11-13,17-20,31-32,36-38H,8,10,14-16,21H2,1-7H3/b13-12+,23-11+/t31-,32-,35-/m1/s1.
What are the key properties of 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol?
5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol has a molecular weight of 546.75 g/mol, XLogP of 8.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol is sourced from PubChem (CID 11272781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).