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

C42H60N2O6 — CID 71515962

IUPAC1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one
SMILESCOc1c(OCCCCN2CCCCC2)cc2oc3cc(OCCCCN4CCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C42H60N2O6/c1-30(2)16-18-32-34(48-26-14-12-24-43-20-8-6-9-21-43)28-36-39(40(32)45)41(46)38-33(19-17-31(3)4)42(47-5)37(29-35(38)50-36)49-27-15-13-25-44-22-10-7-11-23-44/h16-17,28-29,45H,6-15,18-27H2,1-5H3
InChIKeyJWLBVZNJPNRVAW-UHFFFAOYSA-N
MW688.95 g/mol
LogP8.97
Rot. Bonds17

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

1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one (PubChem CID 71515962) has the molecular formula C42H60N2O6 and a molecular weight of 688.95 g/mol. Its IUPAC name is 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one.

Molecular Properties

Compound Name1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one
PubChem CID71515962
Molecular FormulaC42H60N2O6
Molecular Weight688.95 g/mol
Exact Mass688.45
IUPAC Name1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one
SMILESCOc1c(OCCCCN2CCCCC2)cc2oc3cc(OCCCCN4CCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C42H60N2O6/c1-30(2)16-18-32-34(48-26-14-12-24-43-20-8-6-9-21-43)28-36-39(40(32)45)41(46)38-33(19-17-31(3)4)42(47-5)37(29-35(38)50-36)49-27-15-13-25-44-22-10-7-11-23-44/h16-17,28-29,45H,6-15,18-27H2,1-5H3
InChIKeyJWLBVZNJPNRVAW-UHFFFAOYSA-N
XLogP8.97
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.95
LogP ≤ 58.97
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Mangostin
CID 5281650
3-Isomangostin
CID 13873655
Garcinone D
CID 5495926
Mangostanin
CID 5495929
Beta-Mangostin
CID 5495925
Mangostanol
CID 10048103
1-Isomangostin
CID 5281641
Fuscaxanthone C
CID 231412
22-Hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one
CID 3952178
6-Hydroxy-9,10-dimethoxy-3,3-dimethyl-13,13a-dihydro-3H,7aH-pyrano[2,3-c:6,5-f']dichromen-7-one
CID 243723
Alpha-Toxicarol
CID 442826
Br-Xanthone A
CID 13964005

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one?
The IUPAC name of 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one (CID 71515962) is 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-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-piperidin-1-ylbutoxy)xanthen-9-one?
The canonical SMILES for 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one is COc1c(OCCCCN2CCCCC2)cc2oc3cc(OCCCCN4CCCCC4)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-piperidin-1-ylbutoxy)xanthen-9-one?
The InChIKey is JWLBVZNJPNRVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N2O6/c1-30(2)16-18-32-34(48-26-14-12-24-43-20-8-6-9-21-43)28-36-39(40(32)45)41(46)38-33(19-17-31(3)4)42(47-5)37(29-35(38)50-36)49-27-15-13-25-44-22-10-7-11-23-44/h16-17,28-29,45H,6-15,18-27H2,1-5H3.
What are the key properties of 1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one?
1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one has a molecular weight of 688.95 g/mol, XLogP of 8.97, 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-piperidin-1-ylbutoxy)xanthen-9-one is sourced from PubChem (CID 71515962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).