3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

C38H56N2O6 — CID 71515858

IUPAC3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
SMILESCCN(CC)CCCOc1cc2oc3cc(OCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChIInChI=1S/C38H56N2O6/c1-10-39(11-2)20-14-22-44-30-24-32-35(36(41)28(30)18-16-26(5)6)37(42)34-29(19-17-27(7)8)38(43-9)33(25-31(34)46-32)45-23-15-21-40(12-3)13-4/h16-17,24-25,41H,10-15,18-23H2,1-9H3
InChIKeySDBGVFROMBREDG-UHFFFAOYSA-N
MW636.87 g/mol
LogP7.90
Rot. Bonds19

About 3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 71515858) has the molecular formula C38H56N2O6 and a molecular weight of 636.87 g/mol. Its IUPAC name is 3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
PubChem CID71515858
Molecular FormulaC38H56N2O6
Molecular Weight636.87 g/mol
Exact Mass636.41
IUPAC Name3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
SMILESCCN(CC)CCCOc1cc2oc3cc(OCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChIInChI=1S/C38H56N2O6/c1-10-39(11-2)20-14-22-44-30-24-32-35(36(41)28(30)18-16-26(5)6)37(42)34-29(19-17-27(7)8)38(43-9)33(25-31(34)46-32)45-23-15-21-40(12-3)13-4/h16-17,24-25,41H,10-15,18-23H2,1-9H3
InChIKeySDBGVFROMBREDG-UHFFFAOYSA-N
XLogP7.90
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.87
LogP ≤ 57.90
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 3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one (CID 71515858) is 3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one is CCN(CC)CCCOc1cc2oc3cc(OCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C.
What is the InChIKey of 3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is SDBGVFROMBREDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2O6/c1-10-39(11-2)20-14-22-44-30-24-32-35(36(41)28(30)18-16-26(5)6)37(42)34-29(19-17-27(7)8)38(43-9)33(25-31(34)46-32)45-23-15-21-40(12-3)13-4/h16-17,24-25,41H,10-15,18-23H2,1-9H3.
What are the key properties of 3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 636.87 g/mol, XLogP of 7.90, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 71515858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).