3,5,7-triacetyloxyadamantane-1-carboxylic acid

C17H22O8 — CID 22463612

IUPAC3,5,7-triacetyloxyadamantane-1-carboxylic acid
SMILESCC(=O)OC12CC3(OC(C)=O)CC(OC(C)=O)(C1)CC(C(=O)O)(C2)C3
InChIInChI=1S/C17H22O8/c1-10(18)23-15-4-14(13(21)22)5-16(7-15,24-11(2)19)9-17(6-14,8-15)25-12(3)20/h4-9H2,1-3H3,(H,21,22)
InChIKeyLVZQNGUHSFJVOM-UHFFFAOYSA-N
MW354.36 g/mol
LogP1.34
Rot. Bonds4

About 3,5,7-triacetyloxyadamantane-1-carboxylic acid

3,5,7-triacetyloxyadamantane-1-carboxylic acid (PubChem CID 22463612) has the molecular formula C17H22O8 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3,5,7-triacetyloxyadamantane-1-carboxylic acid.

Molecular Properties

Compound Name3,5,7-triacetyloxyadamantane-1-carboxylic acid
PubChem CID22463612
Molecular FormulaC17H22O8
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Name3,5,7-triacetyloxyadamantane-1-carboxylic acid
SMILESCC(=O)OC12CC3(OC(C)=O)CC(OC(C)=O)(C1)CC(C(=O)O)(C2)C3
InChIInChI=1S/C17H22O8/c1-10(18)23-15-4-14(13(21)22)5-16(7-15,24-11(2)19)9-17(6-14,8-15)25-12(3)20/h4-9H2,1-3H3,(H,21,22)
InChIKeyLVZQNGUHSFJVOM-UHFFFAOYSA-N
XLogP1.34
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5,7-triacetyloxyadamantane-1-carboxylic acid?
The IUPAC name of 3,5,7-triacetyloxyadamantane-1-carboxylic acid (CID 22463612) is 3,5,7-triacetyloxyadamantane-1-carboxylic acid.
What is the SMILES notation for 3,5,7-triacetyloxyadamantane-1-carboxylic acid?
The canonical SMILES for 3,5,7-triacetyloxyadamantane-1-carboxylic acid is CC(=O)OC12CC3(OC(C)=O)CC(OC(C)=O)(C1)CC(C(=O)O)(C2)C3.
What is the InChIKey of 3,5,7-triacetyloxyadamantane-1-carboxylic acid?
The InChIKey is LVZQNGUHSFJVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O8/c1-10(18)23-15-4-14(13(21)22)5-16(7-15,24-11(2)19)9-17(6-14,8-15)25-12(3)20/h4-9H2,1-3H3,(H,21,22).
What are the key properties of 3,5,7-triacetyloxyadamantane-1-carboxylic acid?
3,5,7-triacetyloxyadamantane-1-carboxylic acid has a molecular weight of 354.36 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-triacetyloxyadamantane-1-carboxylic acid is sourced from PubChem (CID 22463612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).