3-[2,3-dihydroxy-2-(4-methylphenyl)propoxy]-2-(4-methylphenyl)propane-1,2-diol

C20H26O5 — CID 139706960

IUPAC3-[2,3-dihydroxy-2-(4-methylphenyl)propoxy]-2-(4-methylphenyl)propane-1,2-diol
SMILESCc1ccc(C(O)(CO)COCC(O)(CO)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H26O5/c1-15-3-7-17(8-4-15)19(23,11-21)13-25-14-20(24,12-22)18-9-5-16(2)6-10-18/h3-10,21-24H,11-14H2,1-2H3
InChIKeyJIKDPNLVHIKACP-UHFFFAOYSA-N
MW346.42 g/mol
LogP1.38
Rot. Bonds8

About 3-[2,3-dihydroxy-2-(4-methylphenyl)propoxy]-2-(4-methylphenyl)propane-1,2-diol

3-[2,3-dihydroxy-2-(4-methylphenyl)propoxy]-2-(4-methylphenyl)propane-1,2-diol (PubChem CID 139706960) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 3-[2,3-dihydroxy-2-(4-methylphenyl)propoxy]-2-(4-methylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-[2,3-dihydroxy-2-(4-methylphenyl)propoxy]-2-(4-methylphenyl)propane-1,2-diol
PubChem CID139706960
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name3-[2,3-dihydroxy-2-(4-methylphenyl)propoxy]-2-(4-methylphenyl)propane-1,2-diol
SMILESCc1ccc(C(O)(CO)COCC(O)(CO)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H26O5/c1-15-3-7-17(8-4-15)19(23,11-21)13-25-14-20(24,12-22)18-9-5-16(2)6-10-18/h3-10,21-24H,11-14H2,1-2H3
InChIKeyJIKDPNLVHIKACP-UHFFFAOYSA-N
XLogP1.38
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methylphenyl)hepta-1,6-dien-4-ol
CID 12982478
2,2-difluoro-2-(4-methylphenyl)ethanol;ethane
CID 143007917
2-methoxy-1-(4-methylphenyl)-1-phenylethanol
CID 50903538
3-hydroxy-3-(4-methylphenyl)pentanoic acid
CID 62395934
1,1-bis(4-methylphenyl)prop-2-en-1-ol
CID 117063352
2-(aminomethyl)-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol
CID 106508658
2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol
CID 79449778
(2R)-2-(4-methylphenyl)but-3-yn-2-ol
CID 51720513
2-[(4-methylphenoxy)methyl]butane-1,2,4-triol
CID 91370116
2-(hydroxymethyl)-2-[1,1,2-tris(4-methylphenyl)ethyl]propane-1,3-diol
CID 175442713
2-butyl-2-(4-methylphenyl)propane-1,3-diol
CID 79449599
2-amino-2,3-bis(4-methylphenyl)propan-1-ol
CID 18723694

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydroxy-2-(4-methylphenyl)propoxy]-2-(4-methylphenyl)propane-1,2-diol?
The IUPAC name of 3-[2,3-dihydroxy-2-(4-methylphenyl)propoxy]-2-(4-methylphenyl)propane-1,2-diol (CID 139706960) is 3-[2,3-dihydroxy-2-(4-methylphenyl)propoxy]-2-(4-methylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-[2,3-dihydroxy-2-(4-methylphenyl)propoxy]-2-(4-methylphenyl)propane-1,2-diol?
The canonical SMILES for 3-[2,3-dihydroxy-2-(4-methylphenyl)propoxy]-2-(4-methylphenyl)propane-1,2-diol is Cc1ccc(C(O)(CO)COCC(O)(CO)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[2,3-dihydroxy-2-(4-methylphenyl)propoxy]-2-(4-methylphenyl)propane-1,2-diol?
The InChIKey is JIKDPNLVHIKACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-15-3-7-17(8-4-15)19(23,11-21)13-25-14-20(24,12-22)18-9-5-16(2)6-10-18/h3-10,21-24H,11-14H2,1-2H3.
What are the key properties of 3-[2,3-dihydroxy-2-(4-methylphenyl)propoxy]-2-(4-methylphenyl)propane-1,2-diol?
3-[2,3-dihydroxy-2-(4-methylphenyl)propoxy]-2-(4-methylphenyl)propane-1,2-diol has a molecular weight of 346.42 g/mol, XLogP of 1.38, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydroxy-2-(4-methylphenyl)propoxy]-2-(4-methylphenyl)propane-1,2-diol is sourced from PubChem (CID 139706960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).