6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1-methylindol-4-ol

C28H33NO4 — CID 71761142

IUPAC6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1-methylindol-4-ol
SMILESCOc1cc(/C=C/c2cc(O)c3ccn(C)c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C28H33NO4/c1-27(2)24-16-19-12-17(6-7-18-13-21-20(22(30)14-18)9-11-29(21)4)15-23(32-5)26(19)33-28(24,3)10-8-25(27)31/h6-7,9,11-15,24-25,30-31H,8,10,16H2,1-5H3/b7-6+/t24-,25-,28-/m1/s1
InChIKeyWFHFGEQWCIRWBB-XFVNFUATSA-N
MW447.58 g/mol
LogP5.55
Rot. Bonds3

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

6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1-methylindol-4-ol (PubChem CID 71761142) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1-methylindol-4-ol.

Molecular Properties

Compound Name6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1-methylindol-4-ol
PubChem CID71761142
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1-methylindol-4-ol
SMILESCOc1cc(/C=C/c2cc(O)c3ccn(C)c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C28H33NO4/c1-27(2)24-16-19-12-17(6-7-18-13-21-20(22(30)14-18)9-11-29(21)4)15-23(32-5)26(19)33-28(24,3)10-8-25(27)31/h6-7,9,11-15,24-25,30-31H,8,10,16H2,1-5H3/b7-6+/t24-,25-,28-/m1/s1
InChIKeyWFHFGEQWCIRWBB-XFVNFUATSA-N
XLogP5.55
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1-methylindol-4-ol?
The IUPAC name of 6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1-methylindol-4-ol (CID 71761142) is 6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1-methylindol-4-ol.
What is the SMILES notation for 6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1-methylindol-4-ol?
The canonical SMILES for 6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1-methylindol-4-ol is COc1cc(/C=C/c2cc(O)c3ccn(C)c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2.
What is the InChIKey of 6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1-methylindol-4-ol?
The InChIKey is WFHFGEQWCIRWBB-XFVNFUATSA-N. The full InChI is InChI=1S/C28H33NO4/c1-27(2)24-16-19-12-17(6-7-18-13-21-20(22(30)14-18)9-11-29(21)4)15-23(32-5)26(19)33-28(24,3)10-8-25(27)31/h6-7,9,11-15,24-25,30-31H,8,10,16H2,1-5H3/b7-6+/t24-,25-,28-/m1/s1.
What are the key properties of 6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1-methylindol-4-ol?
6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1-methylindol-4-ol has a molecular weight of 447.58 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1-methylindol-4-ol is sourced from PubChem (CID 71761142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).