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

C27H31NO4 — CID 90670091

IUPAC6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol
SMILESCOc1cc(/C=C/c2cc(O)c3cc[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C27H31NO4/c1-26(2)23-15-18-11-16(5-6-17-12-20-19(8-10-28-20)21(29)13-17)14-22(31-4)25(18)32-27(23,3)9-7-24(26)30/h5-6,8,10-14,23-24,28-30H,7,9,15H2,1-4H3/b6-5+/t23-,24-,27-/m1/s1
InChIKeyCEZVIZHMIRPQAJ-WPCAQGITSA-N
MW433.55 g/mol
LogP5.54
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]-1H-indol-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]-1H-indol-4-ol (PubChem CID 90670091) has the molecular formula C27H31NO4 and a molecular weight of 433.55 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]-1H-indol-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]-1H-indol-4-ol
PubChem CID90670091
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
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]-1H-indol-4-ol
SMILESCOc1cc(/C=C/c2cc(O)c3cc[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C27H31NO4/c1-26(2)23-15-18-11-16(5-6-17-12-20-19(8-10-28-20)21(29)13-17)14-22(31-4)25(18)32-27(23,3)9-7-24(26)30/h5-6,8,10-14,23-24,28-30H,7,9,15H2,1-4H3/b6-5+/t23-,24-,27-/m1/s1
InChIKeyCEZVIZHMIRPQAJ-WPCAQGITSA-N
XLogP5.54
TPSA74.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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]-1H-indol-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]-1H-indol-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]-1H-indol-4-ol (CID 90670091) 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]-1H-indol-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]-1H-indol-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]-1H-indol-4-ol is COc1cc(/C=C/c2cc(O)c3cc[nH]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]-1H-indol-4-ol?
The InChIKey is CEZVIZHMIRPQAJ-WPCAQGITSA-N. The full InChI is InChI=1S/C27H31NO4/c1-26(2)23-15-18-11-16(5-6-17-12-20-19(8-10-28-20)21(29)13-17)14-22(31-4)25(18)32-27(23,3)9-7-24(26)30/h5-6,8,10-14,23-24,28-30H,7,9,15H2,1-4H3/b6-5+/t23-,24-,27-/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]-1H-indol-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]-1H-indol-4-ol has a molecular weight of 433.55 g/mol, XLogP of 5.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 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]-1H-indol-4-ol is sourced from PubChem (CID 90670091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).