(2-oxooxolan-3-yl) 3-(3-methyl-2-methylidenebutanoyl)oxyadamantane-1-carboxylate

C21H28O6 — CID 89333711

IUPAC(2-oxooxolan-3-yl) 3-(3-methyl-2-methylidenebutanoyl)oxyadamantane-1-carboxylate
SMILESC=C(C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCOC1=O)(C3)C2)C(C)C
InChIInChI=1S/C21H28O6/c1-12(2)13(3)17(22)27-21-9-14-6-15(10-21)8-20(7-14,11-21)19(24)26-16-4-5-25-18(16)23/h12,14-16H,3-11H2,1-2H3
InChIKeyQTAKFSXGBILIKL-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.94
Rot. Bonds5

About (2-oxooxolan-3-yl) 3-(3-methyl-2-methylidenebutanoyl)oxyadamantane-1-carboxylate

(2-oxooxolan-3-yl) 3-(3-methyl-2-methylidenebutanoyl)oxyadamantane-1-carboxylate (PubChem CID 89333711) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 3-(3-methyl-2-methylidenebutanoyl)oxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 3-(3-methyl-2-methylidenebutanoyl)oxyadamantane-1-carboxylate
PubChem CID89333711
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(2-oxooxolan-3-yl) 3-(3-methyl-2-methylidenebutanoyl)oxyadamantane-1-carboxylate
SMILESC=C(C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCOC1=O)(C3)C2)C(C)C
InChIInChI=1S/C21H28O6/c1-12(2)13(3)17(22)27-21-9-14-6-15(10-21)8-20(7-14,11-21)19(24)26-16-4-5-25-18(16)23/h12,14-16H,3-11H2,1-2H3
InChIKeyQTAKFSXGBILIKL-UHFFFAOYSA-N
XLogP2.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 3-(3-methyl-2-methylidenebutanoyl)oxyadamantane-1-carboxylate?
The IUPAC name of (2-oxooxolan-3-yl) 3-(3-methyl-2-methylidenebutanoyl)oxyadamantane-1-carboxylate (CID 89333711) is (2-oxooxolan-3-yl) 3-(3-methyl-2-methylidenebutanoyl)oxyadamantane-1-carboxylate.
What is the SMILES notation for (2-oxooxolan-3-yl) 3-(3-methyl-2-methylidenebutanoyl)oxyadamantane-1-carboxylate?
The canonical SMILES for (2-oxooxolan-3-yl) 3-(3-methyl-2-methylidenebutanoyl)oxyadamantane-1-carboxylate is C=C(C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCOC1=O)(C3)C2)C(C)C.
What is the InChIKey of (2-oxooxolan-3-yl) 3-(3-methyl-2-methylidenebutanoyl)oxyadamantane-1-carboxylate?
The InChIKey is QTAKFSXGBILIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-12(2)13(3)17(22)27-21-9-14-6-15(10-21)8-20(7-14,11-21)19(24)26-16-4-5-25-18(16)23/h12,14-16H,3-11H2,1-2H3.
What are the key properties of (2-oxooxolan-3-yl) 3-(3-methyl-2-methylidenebutanoyl)oxyadamantane-1-carboxylate?
(2-oxooxolan-3-yl) 3-(3-methyl-2-methylidenebutanoyl)oxyadamantane-1-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 3-(3-methyl-2-methylidenebutanoyl)oxyadamantane-1-carboxylate is sourced from PubChem (CID 89333711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).