(3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one

C17H26O2 — CID 134889492

IUPAC(3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@H]1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O2/c1-16(2,3)14-13(15(18)19-14)17-7-10-4-11(8-17)6-12(5-10)9-17/h10-14H,4-9H2,1-3H3/t10?,11?,12?,13-,14+,17?/m0/s1
InChIKeyMBEGRZAUKNZVAS-XOJFTNBJSA-N
MW262.39 g/mol
LogP3.79
Rot. Bonds1

About (3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one

(3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one (PubChem CID 134889492) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one
PubChem CID134889492
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@H]1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O2/c1-16(2,3)14-13(15(18)19-14)17-7-10-4-11(8-17)6-12(5-10)9-17/h10-14H,4-9H2,1-3H3/t10?,11?,12?,13-,14+,17?/m0/s1
InChIKeyMBEGRZAUKNZVAS-XOJFTNBJSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-4-tert-butyl-3-methyloxetan-2-one
CID 13024582
4-tert-butyl-3-methyloxetan-2-one
CID 13024580
(4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one
CID 58446547
(3R,6R)-6-(1-adamantyl)-3-cyclohexyl-1,2,4-trioxan-5-one
CID 15141452
2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione
CID 12021695
4,5-ditert-butyl-1,3-oxathiolan-2-one
CID 20744982
(5S)-3,5-ditert-butyloxane-2,6-dione
CID 89331344
4,5,6-tritert-butyl-3-propan-2-yloxan-2-one
CID 130271508
5-tert-butyl-3-hydroxyoxolan-2-one
CID 130128807
6-(1-adamantyl)spiro[1,2,4-trioxane-3,2'-adamantane]-5-one
CID 15141438
5,6-ditert-butyl-1,3-oxazinane-2,4-dione
CID 167328506
4-tert-butyl-3-phenylsulfanyloxetan-2-one
CID 12552473

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one?
The IUPAC name of (3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one (CID 134889492) is (3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one.
What is the SMILES notation for (3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one?
The canonical SMILES for (3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one is CC(C)(C)[C@@H]1OC(=O)[C@H]1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one?
The InChIKey is MBEGRZAUKNZVAS-XOJFTNBJSA-N. The full InChI is InChI=1S/C17H26O2/c1-16(2,3)14-13(15(18)19-14)17-7-10-4-11(8-17)6-12(5-10)9-17/h10-14H,4-9H2,1-3H3/t10?,11?,12?,13-,14+,17?/m0/s1.
What are the key properties of (3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one?
(3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one has a molecular weight of 262.39 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one is sourced from PubChem (CID 134889492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).