3-[(3,5,7-trihydroxy-1-adamantyl)oxy]but-3-en-2-one

C14H20O5 — CID 141244284

IUPAC3-[(3,5,7-trihydroxy-1-adamantyl)oxy]but-3-en-2-one
SMILESC=C(OC12CC3(O)CC(O)(CC(O)(C3)C1)C2)C(C)=O
InChIInChI=1S/C14H20O5/c1-9(15)10(2)19-14-6-11(16)3-12(17,7-14)5-13(18,4-11)8-14/h16-18H,2-8H2,1H3
InChIKeyKKNNOEVFHBEEEA-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.42
Rot. Bonds3

About 3-[(3,5,7-trihydroxy-1-adamantyl)oxy]but-3-en-2-one

3-[(3,5,7-trihydroxy-1-adamantyl)oxy]but-3-en-2-one (PubChem CID 141244284) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[(3,5,7-trihydroxy-1-adamantyl)oxy]but-3-en-2-one.

Molecular Properties

Compound Name3-[(3,5,7-trihydroxy-1-adamantyl)oxy]but-3-en-2-one
PubChem CID141244284
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name3-[(3,5,7-trihydroxy-1-adamantyl)oxy]but-3-en-2-one
SMILESC=C(OC12CC3(O)CC(O)(CC(O)(C3)C1)C2)C(C)=O
InChIInChI=1S/C14H20O5/c1-9(15)10(2)19-14-6-11(16)3-12(17,7-14)5-13(18,4-11)8-14/h16-18H,2-8H2,1H3
InChIKeyKKNNOEVFHBEEEA-UHFFFAOYSA-N
XLogP0.42
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3-Hydroxy-1-adamantyl)oxy]-3-methylbut-3-en-2-one
CID 57540356
3-(1-Adamantyloxy)but-3-en-2-one
CID 71776034
3-[(3-Hydroxy-1-adamantyl)oxy]but-3-en-2-one
CID 141073515
3-[(3,5-Dihydroxy-1-adamantyl)oxy]but-3-en-2-one
CID 141073518
3-[3-(3,5-Dihydroxy-1-adamantyl)pentoxy]but-3-en-2-one
CID 141244261
3-[(3-Hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one
CID 141244273
1-Hydroxy-5-(3-oxobut-1-en-2-yloxy)adamantan-2-one
CID 141244278
3-[2-(3,5-Dihydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one
CID 141244279
3-[2-(3,5-Dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
CID 141244281
5-Hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one
CID 141244283
3-[2-(3,5-Dihydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one
CID 141244294
3-[(3-Ethyl-5-hydroxy-1-adamantyl)oxy]but-3-en-2-one
CID 141455411

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5,7-trihydroxy-1-adamantyl)oxy]but-3-en-2-one?
The IUPAC name of 3-[(3,5,7-trihydroxy-1-adamantyl)oxy]but-3-en-2-one (CID 141244284) is 3-[(3,5,7-trihydroxy-1-adamantyl)oxy]but-3-en-2-one.
What is the SMILES notation for 3-[(3,5,7-trihydroxy-1-adamantyl)oxy]but-3-en-2-one?
The canonical SMILES for 3-[(3,5,7-trihydroxy-1-adamantyl)oxy]but-3-en-2-one is C=C(OC12CC3(O)CC(O)(CC(O)(C3)C1)C2)C(C)=O.
What is the InChIKey of 3-[(3,5,7-trihydroxy-1-adamantyl)oxy]but-3-en-2-one?
The InChIKey is KKNNOEVFHBEEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-9(15)10(2)19-14-6-11(16)3-12(17,7-14)5-13(18,4-11)8-14/h16-18H,2-8H2,1H3.
What are the key properties of 3-[(3,5,7-trihydroxy-1-adamantyl)oxy]but-3-en-2-one?
3-[(3,5,7-trihydroxy-1-adamantyl)oxy]but-3-en-2-one has a molecular weight of 268.31 g/mol, XLogP of 0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5,7-trihydroxy-1-adamantyl)oxy]but-3-en-2-one is sourced from PubChem (CID 141244284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).