(3,5-dihydroxy-1-adamantyl) prop-2-enoate;yttrium

C13H17O4Y- — CID 58325681

IUPAC(3,5-dihydroxy-1-adamantyl) prop-2-enoate;yttrium
SMILESC=[C-]C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.[Y]
InChIInChI=1S/C13H17O4.Y/c1-2-10(14)17-13-5-9-3-11(15,7-13)6-12(16,4-9)8-13;/h9,15-16H,1,3-8H2;/q-1;
InChIKeyASBWMVUBXQFAND-UHFFFAOYSA-N
MW326.18 g/mol
LogP0.71
Rot. Bonds2

About (3,5-dihydroxy-1-adamantyl) prop-2-enoate;yttrium

(3,5-dihydroxy-1-adamantyl) prop-2-enoate;yttrium (PubChem CID 58325681) has the molecular formula C13H17O4Y- and a molecular weight of 326.18 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl) prop-2-enoate;yttrium.

Molecular Properties

Compound Name(3,5-dihydroxy-1-adamantyl) prop-2-enoate;yttrium
PubChem CID58325681
Molecular FormulaC13H17O4Y-
Molecular Weight326.18 g/mol
Exact Mass326.02
IUPAC Name(3,5-dihydroxy-1-adamantyl) prop-2-enoate;yttrium
SMILESC=[C-]C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.[Y]
InChIInChI=1S/C13H17O4.Y/c1-2-10(14)17-13-5-9-3-11(15,7-13)6-12(16,4-9)8-13;/h9,15-16H,1,3-8H2;/q-1;
InChIKeyASBWMVUBXQFAND-UHFFFAOYSA-N
XLogP0.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid
CID 129061874
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 58165641
(3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate
CID 123790866
5-ethoxyadamantane-1,3-diol
CID 71086173
(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate
CID 58975850
(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate
CID 58975868
[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate
CID 71189000
(3,5-diacetyloxy-1-adamantyl) acetate
CID 14789836
(2-propan-2-yl-2-adamantyl) prop-2-enoate;yttrium
CID 58325682
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-adamantyl) prop-2-enoate;yttrium?
The IUPAC name of (3,5-dihydroxy-1-adamantyl) prop-2-enoate;yttrium (CID 58325681) is (3,5-dihydroxy-1-adamantyl) prop-2-enoate;yttrium.
What is the SMILES notation for (3,5-dihydroxy-1-adamantyl) prop-2-enoate;yttrium?
The canonical SMILES for (3,5-dihydroxy-1-adamantyl) prop-2-enoate;yttrium is C=[C-]C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.[Y].
What is the InChIKey of (3,5-dihydroxy-1-adamantyl) prop-2-enoate;yttrium?
The InChIKey is ASBWMVUBXQFAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O4.Y/c1-2-10(14)17-13-5-9-3-11(15,7-13)6-12(16,4-9)8-13;/h9,15-16H,1,3-8H2;/q-1;.
What are the key properties of (3,5-dihydroxy-1-adamantyl) prop-2-enoate;yttrium?
(3,5-dihydroxy-1-adamantyl) prop-2-enoate;yttrium has a molecular weight of 326.18 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-1-adamantyl) prop-2-enoate;yttrium is sourced from PubChem (CID 58325681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).