1-[[3,5-bis(2-hydroxy-3-methoxypropoxy)-1-adamantyl]oxy]-3-methoxypropan-2-ol

C22H40O9 — CID 140594533

IUPAC1-[[3,5-bis(2-hydroxy-3-methoxypropoxy)-1-adamantyl]oxy]-3-methoxypropan-2-ol
SMILESCOCC(O)COC12CC3CC(OCC(O)COC)(C1)CC(OCC(O)COC)(C3)C2
InChIInChI=1S/C22H40O9/c1-26-7-17(23)10-29-20-4-16-5-21(13-20,30-11-18(24)8-27-2)15-22(6-16,14-20)31-12-19(25)9-28-3/h16-19,23-25H,4-15H2,1-3H3
InChIKeyWDSQWKWVJRXMQL-UHFFFAOYSA-N
MW448.55 g/mol
LogP0.27
Rot. Bonds15

About 1-[[3,5-bis(2-hydroxy-3-methoxypropoxy)-1-adamantyl]oxy]-3-methoxypropan-2-ol

1-[[3,5-bis(2-hydroxy-3-methoxypropoxy)-1-adamantyl]oxy]-3-methoxypropan-2-ol (PubChem CID 140594533) has the molecular formula C22H40O9 and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-[[3,5-bis(2-hydroxy-3-methoxypropoxy)-1-adamantyl]oxy]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[[3,5-bis(2-hydroxy-3-methoxypropoxy)-1-adamantyl]oxy]-3-methoxypropan-2-ol
PubChem CID140594533
Molecular FormulaC22H40O9
Molecular Weight448.55 g/mol
Exact Mass448.27
IUPAC Name1-[[3,5-bis(2-hydroxy-3-methoxypropoxy)-1-adamantyl]oxy]-3-methoxypropan-2-ol
SMILESCOCC(O)COC12CC3CC(OCC(O)COC)(C1)CC(OCC(O)COC)(C3)C2
InChIInChI=1S/C22H40O9/c1-26-7-17(23)10-29-20-4-16-5-21(13-20,30-11-18(24)8-27-2)15-22(6-16,14-20)31-12-19(25)9-28-3/h16-19,23-25H,4-15H2,1-3H3
InChIKeyWDSQWKWVJRXMQL-UHFFFAOYSA-N
XLogP0.27
TPSA116.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[[3,5-bis(2-hydroxy-3-methoxypropoxy)-1-adamantyl]oxy]-3-methoxypropan-2-ol 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

1-(1-adamantyloxy)-3-chloropropan-2-ol
CID 14612632
1-methoxy-3-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol
CID 68791470
(2R)-1-(1-adamantyloxy)-3-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol
CID 95738703
1-(1-adamantyloxy)-3-(2-hydroxyethylamino)propan-2-ol
CID 23009134
(2R)-1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-methoxypropan-2-ol
CID 139944892
1,5-dimethoxypentane-2,4-diol
CID 88937884
[(2R)-2-hydroxy-3-methoxypropyl] hypochlorite
CID 129235320
(2R)-1-methoxy-3-(trideuteriomethoxy)propan-2-ol
CID 138753644
1-(cyclopropylmethoxy)-3-methoxypropan-2-ol
CID 59975026
5-ethoxyadamantane-1,3-diol
CID 71086173
1-fluoro-3-methoxypropan-2-ol
CID 53422469
(2S)-1-(18F)fluoro-3-methoxypropan-2-ol
CID 122413426

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(2-hydroxy-3-methoxypropoxy)-1-adamantyl]oxy]-3-methoxypropan-2-ol?
The IUPAC name of 1-[[3,5-bis(2-hydroxy-3-methoxypropoxy)-1-adamantyl]oxy]-3-methoxypropan-2-ol (CID 140594533) is 1-[[3,5-bis(2-hydroxy-3-methoxypropoxy)-1-adamantyl]oxy]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[[3,5-bis(2-hydroxy-3-methoxypropoxy)-1-adamantyl]oxy]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[[3,5-bis(2-hydroxy-3-methoxypropoxy)-1-adamantyl]oxy]-3-methoxypropan-2-ol is COCC(O)COC12CC3CC(OCC(O)COC)(C1)CC(OCC(O)COC)(C3)C2.
What is the InChIKey of 1-[[3,5-bis(2-hydroxy-3-methoxypropoxy)-1-adamantyl]oxy]-3-methoxypropan-2-ol?
The InChIKey is WDSQWKWVJRXMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O9/c1-26-7-17(23)10-29-20-4-16-5-21(13-20,30-11-18(24)8-27-2)15-22(6-16,14-20)31-12-19(25)9-28-3/h16-19,23-25H,4-15H2,1-3H3.
What are the key properties of 1-[[3,5-bis(2-hydroxy-3-methoxypropoxy)-1-adamantyl]oxy]-3-methoxypropan-2-ol?
1-[[3,5-bis(2-hydroxy-3-methoxypropoxy)-1-adamantyl]oxy]-3-methoxypropan-2-ol has a molecular weight of 448.55 g/mol, XLogP of 0.27, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(2-hydroxy-3-methoxypropoxy)-1-adamantyl]oxy]-3-methoxypropan-2-ol is sourced from PubChem (CID 140594533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).