1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one

C40H56N2O6 — CID 71515904

IUPAC1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one
SMILESCOc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCCN4CCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C40H56N2O6/c1-28(2)14-16-30-32(46-24-12-10-22-41-18-6-7-19-41)26-34-37(38(30)43)39(44)36-31(17-15-29(3)4)40(45-5)35(27-33(36)48-34)47-25-13-11-23-42-20-8-9-21-42/h14-15,26-27,43H,6-13,16-25H2,1-5H3
InChIKeyGAZXCEALXSQVJS-UHFFFAOYSA-N
MW660.90 g/mol
LogP8.19
Rot. Bonds17

About 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one

1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one (PubChem CID 71515904) has the molecular formula C40H56N2O6 and a molecular weight of 660.90 g/mol. Its IUPAC name is 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one.

Molecular Properties

Compound Name1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one
PubChem CID71515904
Molecular FormulaC40H56N2O6
Molecular Weight660.90 g/mol
Exact Mass660.41
IUPAC Name1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one
SMILESCOc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCCN4CCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C40H56N2O6/c1-28(2)14-16-30-32(46-24-12-10-22-41-18-6-7-19-41)26-34-37(38(30)43)39(44)36-31(17-15-29(3)4)40(45-5)35(27-33(36)48-34)47-25-13-11-23-42-20-8-9-21-42/h14-15,26-27,43H,6-13,16-25H2,1-5H3
InChIKeyGAZXCEALXSQVJS-UHFFFAOYSA-N
XLogP8.19
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.90
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one?
The IUPAC name of 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one (CID 71515904) is 1-hydroxy-7-methoxy-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-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one?
The canonical SMILES for 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one is COc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCCN4CCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C.
What is the InChIKey of 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one?
The InChIKey is GAZXCEALXSQVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N2O6/c1-28(2)14-16-30-32(46-24-12-10-22-41-18-6-7-19-41)26-34-37(38(30)43)39(44)36-31(17-15-29(3)4)40(45-5)35(27-33(36)48-34)47-25-13-11-23-42-20-8-9-21-42/h14-15,26-27,43H,6-13,16-25H2,1-5H3.
What are the key properties of 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one?
1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one has a molecular weight of 660.90 g/mol, XLogP of 8.19, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one is sourced from PubChem (CID 71515904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).