5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-(6-pyrrolidin-1-ylhexoxy)pyrano[3,2-b]xanthen-6-one

C34H43NO6 — CID 155539572

IUPAC5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-(6-pyrrolidin-1-ylhexoxy)pyrano[3,2-b]xanthen-6-one
SMILESCOc1c(OCCCCCCN2CCCC2)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIInChI=1S/C34H43NO6/c1-22(2)12-13-24-29-26(21-28(33(24)38-5)39-19-11-7-6-8-16-35-17-9-10-18-35)40-27-20-25-23(14-15-34(3,4)41-25)31(36)30(27)32(29)37/h12,14-15,20-21,36H,6-11,13,16-19H2,1-5H3
InChIKeyKOINQBSLUHJYRH-UHFFFAOYSA-N
MW561.72 g/mol
LogP7.39
Rot. Bonds11

About 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-(6-pyrrolidin-1-ylhexoxy)pyrano[3,2-b]xanthen-6-one

5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-(6-pyrrolidin-1-ylhexoxy)pyrano[3,2-b]xanthen-6-one (PubChem CID 155539572) has the molecular formula C34H43NO6 and a molecular weight of 561.72 g/mol. Its IUPAC name is 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-(6-pyrrolidin-1-ylhexoxy)pyrano[3,2-b]xanthen-6-one.

Molecular Properties

Compound Name5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-(6-pyrrolidin-1-ylhexoxy)pyrano[3,2-b]xanthen-6-one
PubChem CID155539572
Molecular FormulaC34H43NO6
Molecular Weight561.72 g/mol
Exact Mass561.31
IUPAC Name5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-(6-pyrrolidin-1-ylhexoxy)pyrano[3,2-b]xanthen-6-one
SMILESCOc1c(OCCCCCCN2CCCC2)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIInChI=1S/C34H43NO6/c1-22(2)12-13-24-29-26(21-28(33(24)38-5)39-19-11-7-6-8-16-35-17-9-10-18-35)40-27-20-25-23(14-15-34(3,4)41-25)31(36)30(27)32(29)37/h12,14-15,20-21,36H,6-11,13,16-19H2,1-5H3
InChIKeyKOINQBSLUHJYRH-UHFFFAOYSA-N
XLogP7.39
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-(6-pyrrolidin-1-ylhexoxy)pyrano[3,2-b]xanthen-6-one?
The IUPAC name of 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-(6-pyrrolidin-1-ylhexoxy)pyrano[3,2-b]xanthen-6-one (CID 155539572) is 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-(6-pyrrolidin-1-ylhexoxy)pyrano[3,2-b]xanthen-6-one.
What is the SMILES notation for 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-(6-pyrrolidin-1-ylhexoxy)pyrano[3,2-b]xanthen-6-one?
The canonical SMILES for 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-(6-pyrrolidin-1-ylhexoxy)pyrano[3,2-b]xanthen-6-one is COc1c(OCCCCCCN2CCCC2)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4.
What is the InChIKey of 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-(6-pyrrolidin-1-ylhexoxy)pyrano[3,2-b]xanthen-6-one?
The InChIKey is KOINQBSLUHJYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO6/c1-22(2)12-13-24-29-26(21-28(33(24)38-5)39-19-11-7-6-8-16-35-17-9-10-18-35)40-27-20-25-23(14-15-34(3,4)41-25)31(36)30(27)32(29)37/h12,14-15,20-21,36H,6-11,13,16-19H2,1-5H3.
What are the key properties of 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-(6-pyrrolidin-1-ylhexoxy)pyrano[3,2-b]xanthen-6-one?
5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-(6-pyrrolidin-1-ylhexoxy)pyrano[3,2-b]xanthen-6-one has a molecular weight of 561.72 g/mol, XLogP of 7.39, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-(6-pyrrolidin-1-ylhexoxy)pyrano[3,2-b]xanthen-6-one is sourced from PubChem (CID 155539572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).