1-hydroxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one

C39H54N2O5 — CID 146429806

IUPAC1-hydroxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one
SMILESCC(C)=CCc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCCN4CCCC4)cc(CC=C(C)C)c3c(=O)c2c1O
InChIInChI=1S/C39H54N2O5/c1-28(2)13-15-30-25-31(44-23-11-9-21-40-17-5-6-18-40)26-34-36(30)39(43)37-35(46-34)27-33(32(38(37)42)16-14-29(3)4)45-24-12-10-22-41-19-7-8-20-41/h13-14,25-27,42H,5-12,15-24H2,1-4H3
InChIKeyQUITYYAGMTVGLI-UHFFFAOYSA-N
MW630.87 g/mol
LogP8.18
Rot. Bonds16

About 1-hydroxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one

1-hydroxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one (PubChem CID 146429806) has the molecular formula C39H54N2O5 and a molecular weight of 630.87 g/mol. Its IUPAC name is 1-hydroxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one.

Molecular Properties

Compound Name1-hydroxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one
PubChem CID146429806
Molecular FormulaC39H54N2O5
Molecular Weight630.87 g/mol
Exact Mass630.40
IUPAC Name1-hydroxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one
SMILESCC(C)=CCc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCCN4CCCC4)cc(CC=C(C)C)c3c(=O)c2c1O
InChIInChI=1S/C39H54N2O5/c1-28(2)13-15-30-25-31(44-23-11-9-21-40-17-5-6-18-40)26-34-36(30)39(43)37-35(46-34)27-33(32(38(37)42)16-14-29(3)4)45-24-12-10-22-41-19-7-8-20-41/h13-14,25-27,42H,5-12,15-24H2,1-4H3
InChIKeyQUITYYAGMTVGLI-UHFFFAOYSA-N
XLogP8.18
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 58.18
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 1-hydroxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one?
The IUPAC name of 1-hydroxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one (CID 146429806) is 1-hydroxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one.
What is the SMILES notation for 1-hydroxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one?
The canonical SMILES for 1-hydroxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one is CC(C)=CCc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCCN4CCCC4)cc(CC=C(C)C)c3c(=O)c2c1O.
What is the InChIKey of 1-hydroxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one?
The InChIKey is QUITYYAGMTVGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N2O5/c1-28(2)13-15-30-25-31(44-23-11-9-21-40-17-5-6-18-40)26-34-36(30)39(43)37-35(46-34)27-33(32(38(37)42)16-14-29(3)4)45-24-12-10-22-41-19-7-8-20-41/h13-14,25-27,42H,5-12,15-24H2,1-4H3.
What are the key properties of 1-hydroxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one?
1-hydroxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one has a molecular weight of 630.87 g/mol, XLogP of 8.18, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one is sourced from PubChem (CID 146429806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).