6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)-1H-indol-4-ol

C32H39NO4 — CID 90670092

IUPAC6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)-1H-indol-4-ol
SMILESCOc1cc(/C=C/c2cc(O)c3cc(CC=C(C)C)[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C32H39NO4/c1-19(2)7-10-23-18-24-25(33-23)14-21(15-26(24)34)9-8-20-13-22-17-28-31(3,4)29(35)11-12-32(28,5)37-30(22)27(16-20)36-6/h7-9,13-16,18,28-29,33-35H,10-12,17H2,1-6H3/b9-8+/t28-,29-,32-/m1/s1
InChIKeyMNHNWDJTAYOITL-XTDLGYLMSA-N
MW501.67 g/mol
LogP7.05
Rot. Bonds5

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]-2-(3-methylbut-2-enyl)-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]-2-(3-methylbut-2-enyl)-1H-indol-4-ol (PubChem CID 90670092) has the molecular formula C32H39NO4 and a molecular weight of 501.67 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]-2-(3-methylbut-2-enyl)-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]-2-(3-methylbut-2-enyl)-1H-indol-4-ol
PubChem CID90670092
Molecular FormulaC32H39NO4
Molecular Weight501.67 g/mol
Exact Mass501.29
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]-2-(3-methylbut-2-enyl)-1H-indol-4-ol
SMILESCOc1cc(/C=C/c2cc(O)c3cc(CC=C(C)C)[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C32H39NO4/c1-19(2)7-10-23-18-24-25(33-23)14-21(15-26(24)34)9-8-20-13-22-17-28-31(3,4)29(35)11-12-32(28,5)37-30(22)27(16-20)36-6/h7-9,13-16,18,28-29,33-35H,10-12,17H2,1-6H3/b9-8+/t28-,29-,32-/m1/s1
InChIKeyMNHNWDJTAYOITL-XTDLGYLMSA-N
XLogP7.05
TPSA74.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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]-2-(3-methylbut-2-enyl)-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]-2-(3-methylbut-2-enyl)-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]-2-(3-methylbut-2-enyl)-1H-indol-4-ol (CID 90670092) 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]-2-(3-methylbut-2-enyl)-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]-2-(3-methylbut-2-enyl)-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]-2-(3-methylbut-2-enyl)-1H-indol-4-ol is COc1cc(/C=C/c2cc(O)c3cc(CC=C(C)C)[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]-2-(3-methylbut-2-enyl)-1H-indol-4-ol?
The InChIKey is MNHNWDJTAYOITL-XTDLGYLMSA-N. The full InChI is InChI=1S/C32H39NO4/c1-19(2)7-10-23-18-24-25(33-23)14-21(15-26(24)34)9-8-20-13-22-17-28-31(3,4)29(35)11-12-32(28,5)37-30(22)27(16-20)36-6/h7-9,13-16,18,28-29,33-35H,10-12,17H2,1-6H3/b9-8+/t28-,29-,32-/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]-2-(3-methylbut-2-enyl)-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]-2-(3-methylbut-2-enyl)-1H-indol-4-ol has a molecular weight of 501.67 g/mol, XLogP of 7.05, 5 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]-2-(3-methylbut-2-enyl)-1H-indol-4-ol is sourced from PubChem (CID 90670092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).