[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate

C14H20O4 — CID 23583089

IUPAC[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3C[C@@](O)(C1)C[C@](O)(C3)C2
InChIInChI=1S/C14H20O4/c1-9(2)11(15)18-14-5-10-3-12(16,7-14)6-13(17,4-10)8-14/h10,16-17H,1,3-8H2,2H3/t10?,12-,13+,14?
InChIKeyHFLCKUMNXPOLSN-AMZBWDOQSA-N
MW252.31 g/mol
LogP1.30
Rot. Bonds2

About [(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate

[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 23583089) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
PubChem CID23583089
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3C[C@@](O)(C1)C[C@](O)(C3)C2
InChIInChI=1S/C14H20O4/c1-9(2)11(15)18-14-5-10-3-12(16,7-14)6-13(17,4-10)8-14/h10,16-17H,1,3-8H2,2H3/t10?,12-,13+,14?
InChIKeyHFLCKUMNXPOLSN-AMZBWDOQSA-N
XLogP1.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 58165641
(1,7-dihydroxy-3-tricyclo[3.3.1.03,7]nonanyl) 2-methylprop-2-enoate
CID 154557450
(3,5-dihydroxy-1-adamantyl) prop-2-enoate;yttrium
CID 58325681
[3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate
CID 129118948
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
(3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate
CID 66766721
[3-hydroxy-5-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-(methoxymethoxy)-5-[2-[4-(methoxymethoxy)phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 158920258
[3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate
CID 158798358
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid
CID 129061874
(3,5-diacetyloxy-1-adamantyl) acetate
CID 14789836

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate (CID 23583089) is [(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3C[C@@](O)(C1)C[C@](O)(C3)C2.
What is the InChIKey of [(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is HFLCKUMNXPOLSN-AMZBWDOQSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(2)11(15)18-14-5-10-3-12(16,7-14)6-13(17,4-10)8-14/h10,16-17H,1,3-8H2,2H3/t10?,12-,13+,14?.
What are the key properties of [(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate?
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 23583089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).