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

C25H30O5 — CID 67268706

IUPAC5-[(E)-2-(7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl)ethenyl]benzene-1,3-diol
SMILESCOc1cc(/C=C/c2cc(O)cc(O)c2)cc2c1OC1(C)CCC(O)C(C)(C)C1C2
InChIInChI=1S/C25H30O5/c1-24(2)21-13-17-9-15(5-6-16-10-18(26)14-19(27)11-16)12-20(29-4)23(17)30-25(21,3)8-7-22(24)28/h5-6,9-12,14,21-22,26-28H,7-8,13H2,1-4H3/b6-5+
InChIKeyJPQMIQRRBPTDNV-AATRIKPKSA-N
MW410.51 g/mol
LogP4.77
Rot. Bonds3

About 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

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 (PubChem CID 67268706) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(E)-2-(7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl)ethenyl]benzene-1,3-diol
PubChem CID67268706
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name5-[(E)-2-(7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl)ethenyl]benzene-1,3-diol
SMILESCOc1cc(/C=C/c2cc(O)cc(O)c2)cc2c1OC1(C)CCC(O)C(C)(C)C1C2
InChIInChI=1S/C25H30O5/c1-24(2)21-13-17-9-15(5-6-16-10-18(26)14-19(27)11-16)12-20(29-4)23(17)30-25(21,3)8-7-22(24)28/h5-6,9-12,14,21-22,26-28H,7-8,13H2,1-4H3/b6-5+
InChIKeyJPQMIQRRBPTDNV-AATRIKPKSA-N
XLogP4.77
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/C=C/c2cc(O)cc(O)c2)cc2c1OC1(C)CCC(O)C(C)(C)C1C2.
What is the InChIKey of 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?
The InChIKey is JPQMIQRRBPTDNV-AATRIKPKSA-N. The full InChI is InChI=1S/C25H30O5/c1-24(2)21-13-17-9-15(5-6-16-10-18(26)14-19(27)11-16)12-20(29-4)23(17)30-25(21,3)8-7-22(24)28/h5-6,9-12,14,21-22,26-28H,7-8,13H2,1-4H3/b6-5+.
What are the key properties of 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?
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 has a molecular weight of 410.51 g/mol, XLogP of 4.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67268706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).