(5R,7R)-3-acetyloxyadamantane-1-carboxylate

C13H17O4- — CID 23308485

IUPAC(5R,7R)-3-acetyloxyadamantane-1-carboxylate
SMILESCC(=O)OC12C[C@@H]3C[C@@H](C1)CC(C(=O)[O-])(C3)C2
InChIInChI=1S/C13H18O4/c1-8(14)17-13-5-9-2-10(6-13)4-12(3-9,7-13)11(15)16/h9-10H,2-7H2,1H3,(H,15,16)/p-1/t9-,10-,12?,13?/m1/s1
InChIKeyCWYSSFRCRALTAK-ITSCGTHASA-M
MW237.27 g/mol
LogP0.64
Rot. Bonds2

About (5R,7R)-3-acetyloxyadamantane-1-carboxylate

(5R,7R)-3-acetyloxyadamantane-1-carboxylate (PubChem CID 23308485) has the molecular formula C13H17O4- and a molecular weight of 237.27 g/mol. Its IUPAC name is (5R,7R)-3-acetyloxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(5R,7R)-3-acetyloxyadamantane-1-carboxylate
PubChem CID23308485
Molecular FormulaC13H17O4-
Molecular Weight237.27 g/mol
Exact Mass237.11
IUPAC Name(5R,7R)-3-acetyloxyadamantane-1-carboxylate
SMILESCC(=O)OC12C[C@@H]3C[C@@H](C1)CC(C(=O)[O-])(C3)C2
InChIInChI=1S/C13H18O4/c1-8(14)17-13-5-9-2-10(6-13)4-12(3-9,7-13)11(15)16/h9-10H,2-7H2,1H3,(H,15,16)/p-1/t9-,10-,12?,13?/m1/s1
InChIKeyCWYSSFRCRALTAK-ITSCGTHASA-M
XLogP0.64
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R,7R)-3-acetyloxyadamantane-1-carboxylate 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

methoxymethyl 3-acetyloxyadamantane-1-carboxylate
CID 118344723
3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
CID 164747312
sodium;1-adamantyl acetate;hydride
CID 174617949
1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate
CID 22895666
[(5S,7S)-3-(1,2,4-triazol-4-ylcarbamoyl)-1-adamantyl] acetate
CID 98221129
[(5S,7R)-3-cyano-1-adamantyl] acetate
CID 721763
[3-(methoxymethyl)-1-adamantyl] acetate
CID 177115329
(3,5-diacetyloxy-1-adamantyl) acetate
CID 14789836
3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate
CID 166021228
(5S,7R)-3-methoxyadamantane-1-carboxylic acid
CID 94844048
2-(3-acetyloxy-1-adamantyl)ethyl acetate
CID 165351607
3-(2,3,5-tribromobenzoyl)oxyadamantane-1-carboxylate
CID 154611966

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-acetyloxyadamantane-1-carboxylate?
The IUPAC name of (5R,7R)-3-acetyloxyadamantane-1-carboxylate (CID 23308485) is (5R,7R)-3-acetyloxyadamantane-1-carboxylate.
What is the SMILES notation for (5R,7R)-3-acetyloxyadamantane-1-carboxylate?
The canonical SMILES for (5R,7R)-3-acetyloxyadamantane-1-carboxylate is CC(=O)OC12C[C@@H]3C[C@@H](C1)CC(C(=O)[O-])(C3)C2.
What is the InChIKey of (5R,7R)-3-acetyloxyadamantane-1-carboxylate?
The InChIKey is CWYSSFRCRALTAK-ITSCGTHASA-M. The full InChI is InChI=1S/C13H18O4/c1-8(14)17-13-5-9-2-10(6-13)4-12(3-9,7-13)11(15)16/h9-10H,2-7H2,1H3,(H,15,16)/p-1/t9-,10-,12?,13?/m1/s1.
What are the key properties of (5R,7R)-3-acetyloxyadamantane-1-carboxylate?
(5R,7R)-3-acetyloxyadamantane-1-carboxylate has a molecular weight of 237.27 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-acetyloxyadamantane-1-carboxylate is sourced from PubChem (CID 23308485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).