(2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol

C38H49NO4 — CID 90670094

IUPAC(2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
SMILESCOc1cc(/C=C/c2cc(OC)c3c(C/C=C(\C)CCC=C(C)C)c[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C38H49NO4/c1-24(2)10-9-11-25(3)12-15-28-23-39-30-19-27(20-31(41-7)35(28)30)14-13-26-18-29-22-33-37(4,5)34(40)16-17-38(33,6)43-36(29)32(21-26)42-8/h10,12-14,18-21,23,33-34,39-40H,9,11,15-17,22H2,1-8H3/b14-13+,25-12+/t33-,34-,38-/m1/s1
InChIKeyJUJYUGPJQPZCSL-VQPZTTCPSA-N
MW583.81 g/mol
LogP9.08
Rot. Bonds9

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

(2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol (PubChem CID 90670094) has the molecular formula C38H49NO4 and a molecular weight of 583.81 g/mol. Its IUPAC name is (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol.

Molecular Properties

Compound Name(2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
PubChem CID90670094
Molecular FormulaC38H49NO4
Molecular Weight583.81 g/mol
Exact Mass583.37
IUPAC Name(2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
SMILESCOc1cc(/C=C/c2cc(OC)c3c(C/C=C(\C)CCC=C(C)C)c[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C38H49NO4/c1-24(2)10-9-11-25(3)12-15-28-23-39-30-19-27(20-31(41-7)35(28)30)14-13-26-18-29-22-33-37(4,5)34(40)16-17-38(33,6)43-36(29)32(21-26)42-8/h10,12-14,18-21,23,33-34,39-40H,9,11,15-17,22H2,1-8H3/b14-13+,25-12+/t33-,34-,38-/m1/s1
InChIKeyJUJYUGPJQPZCSL-VQPZTTCPSA-N
XLogP9.08
TPSA63.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.81
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The IUPAC name of (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol (CID 90670094) is (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol.
What is the SMILES notation for (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The canonical SMILES for (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol is COc1cc(/C=C/c2cc(OC)c3c(C/C=C(\C)CCC=C(C)C)c[nH]c3c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2.
What is the InChIKey of (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The InChIKey is JUJYUGPJQPZCSL-VQPZTTCPSA-N. The full InChI is InChI=1S/C38H49NO4/c1-24(2)10-9-11-25(3)12-15-28-23-39-30-19-27(20-31(41-7)35(28)30)14-13-26-18-29-22-33-37(4,5)34(40)16-17-38(33,6)43-36(29)32(21-26)42-8/h10,12-14,18-21,23,33-34,39-40H,9,11,15-17,22H2,1-8H3/b14-13+,25-12+/t33-,34-,38-/m1/s1.
What are the key properties of (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
(2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol has a molecular weight of 583.81 g/mol, XLogP of 9.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol is sourced from PubChem (CID 90670094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).