[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate

C25H33ClO7 — CID 58264777

IUPAC[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate
SMILESO=C(CCl)OC1C2CC3CC1CC(C(=O)OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2
InChIInChI=1S/C25H33ClO7/c26-11-19(27)32-21-17-2-14-3-18(21)10-23(4-14,9-17)22(29)31-12-20(28)33-25-7-15-1-16(8-25)6-24(30,5-15)13-25/h14-18,21,30H,1-13H2
InChIKeyDNUOXGFSPYGBIV-UHFFFAOYSA-N
MW480.99 g/mol
LogP3.13
Rot. Bonds6

About [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate

[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate (PubChem CID 58264777) has the molecular formula C25H33ClO7 and a molecular weight of 480.99 g/mol. Its IUPAC name is [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate
PubChem CID58264777
Molecular FormulaC25H33ClO7
Molecular Weight480.99 g/mol
Exact Mass480.19
IUPAC Name[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate
SMILESO=C(CCl)OC1C2CC3CC1CC(C(=O)OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2
InChIInChI=1S/C25H33ClO7/c26-11-19(27)32-21-17-2-14-3-18(21)10-23(4-14,9-17)22(29)31-12-20(28)33-25-7-15-1-16(8-25)6-24(30,5-15)13-25/h14-18,21,30H,1-13H2
InChIKeyDNUOXGFSPYGBIV-UHFFFAOYSA-N
XLogP3.13
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.99
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264790
[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264812
[2-(1-adamantylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 18532833
2-adamantyl 2-(2-chloroacetyl)oxyacetate
CID 58105964
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 3908266
(3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate
CID 163756786
[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
CID 137432341
(3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate
CID 91565761
(3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate
CID 18283851
methoxymethyl 3-acetyloxyadamantane-1-carboxylate
CID 118344723
[2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 22489736
[2-oxo-2-(propylcarbamoylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 21268393

Frequently Asked Questions

What is the IUPAC name of [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate?
The IUPAC name of [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate (CID 58264777) is [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate?
The canonical SMILES for [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate is O=C(CCl)OC1C2CC3CC1CC(C(=O)OCC(=O)OC14CC5CC(CC(O)(C5)C1)C4)(C3)C2.
What is the InChIKey of [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate?
The InChIKey is DNUOXGFSPYGBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClO7/c26-11-19(27)32-21-17-2-14-3-18(21)10-23(4-14,9-17)22(29)31-12-20(28)33-25-7-15-1-16(8-25)6-24(30,5-15)13-25/h14-18,21,30H,1-13H2.
What are the key properties of [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate?
[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate has a molecular weight of 480.99 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate is sourced from PubChem (CID 58264777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).