1-[[10-(2-hydroxypropoxy)-3,7-dimethoxy-5-methyl-1,4-dihydroanthracen-9-yl]oxy]propan-2-ol

C23H30O6 — CID 91171250

IUPAC1-[[10-(2-hydroxypropoxy)-3,7-dimethoxy-5-methyl-1,4-dihydroanthracen-9-yl]oxy]propan-2-ol
SMILESCOC1=CCc2c(c(OCC(C)O)c3c(C)cc(OC)cc3c2OCC(C)O)C1
InChIInChI=1S/C23H30O6/c1-13-8-17(27-5)10-20-21(13)23(29-12-15(3)25)19-9-16(26-4)6-7-18(19)22(20)28-11-14(2)24/h6,8,10,14-15,24-25H,7,9,11-12H2,1-5H3
InChIKeyBLODJXHDCVBJLU-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.30
Rot. Bonds8

About 1-[[10-(2-hydroxypropoxy)-3,7-dimethoxy-5-methyl-1,4-dihydroanthracen-9-yl]oxy]propan-2-ol

1-[[10-(2-hydroxypropoxy)-3,7-dimethoxy-5-methyl-1,4-dihydroanthracen-9-yl]oxy]propan-2-ol (PubChem CID 91171250) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[[10-(2-hydroxypropoxy)-3,7-dimethoxy-5-methyl-1,4-dihydroanthracen-9-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name1-[[10-(2-hydroxypropoxy)-3,7-dimethoxy-5-methyl-1,4-dihydroanthracen-9-yl]oxy]propan-2-ol
PubChem CID91171250
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name1-[[10-(2-hydroxypropoxy)-3,7-dimethoxy-5-methyl-1,4-dihydroanthracen-9-yl]oxy]propan-2-ol
SMILESCOC1=CCc2c(c(OCC(C)O)c3c(C)cc(OC)cc3c2OCC(C)O)C1
InChIInChI=1S/C23H30O6/c1-13-8-17(27-5)10-20-21(13)23(29-12-15(3)25)19-9-16(26-4)6-7-18(19)22(20)28-11-14(2)24/h6,8,10,14-15,24-25H,7,9,11-12H2,1-5H3
InChIKeyBLODJXHDCVBJLU-UHFFFAOYSA-N
XLogP3.30
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[10-(2-hydroxypropoxy)-3,7-dimethoxy-5-methyl-1,4-dihydroanthracen-9-yl]oxy]propan-2-ol?
The IUPAC name of 1-[[10-(2-hydroxypropoxy)-3,7-dimethoxy-5-methyl-1,4-dihydroanthracen-9-yl]oxy]propan-2-ol (CID 91171250) is 1-[[10-(2-hydroxypropoxy)-3,7-dimethoxy-5-methyl-1,4-dihydroanthracen-9-yl]oxy]propan-2-ol.
What is the SMILES notation for 1-[[10-(2-hydroxypropoxy)-3,7-dimethoxy-5-methyl-1,4-dihydroanthracen-9-yl]oxy]propan-2-ol?
The canonical SMILES for 1-[[10-(2-hydroxypropoxy)-3,7-dimethoxy-5-methyl-1,4-dihydroanthracen-9-yl]oxy]propan-2-ol is COC1=CCc2c(c(OCC(C)O)c3c(C)cc(OC)cc3c2OCC(C)O)C1.
What is the InChIKey of 1-[[10-(2-hydroxypropoxy)-3,7-dimethoxy-5-methyl-1,4-dihydroanthracen-9-yl]oxy]propan-2-ol?
The InChIKey is BLODJXHDCVBJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O6/c1-13-8-17(27-5)10-20-21(13)23(29-12-15(3)25)19-9-16(26-4)6-7-18(19)22(20)28-11-14(2)24/h6,8,10,14-15,24-25H,7,9,11-12H2,1-5H3.
What are the key properties of 1-[[10-(2-hydroxypropoxy)-3,7-dimethoxy-5-methyl-1,4-dihydroanthracen-9-yl]oxy]propan-2-ol?
1-[[10-(2-hydroxypropoxy)-3,7-dimethoxy-5-methyl-1,4-dihydroanthracen-9-yl]oxy]propan-2-ol has a molecular weight of 402.49 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[10-(2-hydroxypropoxy)-3,7-dimethoxy-5-methyl-1,4-dihydroanthracen-9-yl]oxy]propan-2-ol is sourced from PubChem (CID 91171250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).