3-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)oxy]propane-1,2-diol

C14H20O5 — CID 82849942

IUPAC3-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)oxy]propane-1,2-diol
SMILESCC1(C)CC(O)c2ccc(OCC(O)CO)cc2O1
InChIInChI=1S/C14H20O5/c1-14(2)6-12(17)11-4-3-10(5-13(11)19-14)18-8-9(16)7-15/h3-5,9,12,15-17H,6-8H2,1-2H3
InChIKeyYWAKUEODYBFGBG-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.01
Rot. Bonds4

About 3-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)oxy]propane-1,2-diol

3-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)oxy]propane-1,2-diol (PubChem CID 82849942) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)oxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)oxy]propane-1,2-diol
PubChem CID82849942
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name3-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)oxy]propane-1,2-diol
SMILESCC1(C)CC(O)c2ccc(OCC(O)CO)cc2O1
InChIInChI=1S/C14H20O5/c1-14(2)6-12(17)11-4-3-10(5-13(11)19-14)18-8-9(16)7-15/h3-5,9,12,15-17H,6-8H2,1-2H3
InChIKeyYWAKUEODYBFGBG-UHFFFAOYSA-N
XLogP1.01
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)oxy]propane-1,2-diol?
The IUPAC name of 3-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)oxy]propane-1,2-diol (CID 82849942) is 3-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)oxy]propane-1,2-diol.
What is the SMILES notation for 3-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)oxy]propane-1,2-diol?
The canonical SMILES for 3-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)oxy]propane-1,2-diol is CC1(C)CC(O)c2ccc(OCC(O)CO)cc2O1.
What is the InChIKey of 3-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)oxy]propane-1,2-diol?
The InChIKey is YWAKUEODYBFGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-14(2)6-12(17)11-4-3-10(5-13(11)19-14)18-8-9(16)7-15/h3-5,9,12,15-17H,6-8H2,1-2H3.
What are the key properties of 3-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)oxy]propane-1,2-diol?
3-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)oxy]propane-1,2-diol has a molecular weight of 268.31 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)oxy]propane-1,2-diol is sourced from PubChem (CID 82849942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).