(3R,6R)-6-(1-adamantyl)-3-cyclohexyl-1,2,4-trioxan-5-one

C19H28O4 — CID 15141452

IUPAC(3R,6R)-6-(1-adamantyl)-3-cyclohexyl-1,2,4-trioxan-5-one
SMILESO=C1O[C@@H](C2CCCCC2)OO[C@@H]1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28O4/c20-17-16(22-23-18(21-17)15-4-2-1-3-5-15)19-9-12-6-13(10-19)8-14(7-12)11-19/h12-16,18H,1-11H2/t12?,13?,14?,16-,18+,19?/m0/s1
InChIKeyAUODNRHABRSZPG-UJQYFYSQSA-N
MW320.43 g/mol
LogP3.98
Rot. Bonds2

About (3R,6R)-6-(1-adamantyl)-3-cyclohexyl-1,2,4-trioxan-5-one

(3R,6R)-6-(1-adamantyl)-3-cyclohexyl-1,2,4-trioxan-5-one (PubChem CID 15141452) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3R,6R)-6-(1-adamantyl)-3-cyclohexyl-1,2,4-trioxan-5-one.

Molecular Properties

Compound Name(3R,6R)-6-(1-adamantyl)-3-cyclohexyl-1,2,4-trioxan-5-one
PubChem CID15141452
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(3R,6R)-6-(1-adamantyl)-3-cyclohexyl-1,2,4-trioxan-5-one
SMILESO=C1O[C@@H](C2CCCCC2)OO[C@@H]1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28O4/c20-17-16(22-23-18(21-17)15-4-2-1-3-5-15)19-9-12-6-13(10-19)8-14(7-12)11-19/h12-16,18H,1-11H2/t12?,13?,14?,16-,18+,19?/m0/s1
InChIKeyAUODNRHABRSZPG-UJQYFYSQSA-N
XLogP3.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,6R)-6-(1-adamantyl)-3-cyclohexyl-1,2,4-trioxan-5-one with MolForge

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Related Compounds

6-(1-adamantyl)spiro[1,2,4-trioxane-3,2'-adamantane]-5-one
CID 15141438
(3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one
CID 134889492
2-cyclohexyl-5-methylidene-1,3-dioxolan-4-one
CID 14564325
2-cyclohexyl-1,3-dioxin-4-one
CID 13399415
(3S,4R)-4-cyclohexyl-3-methyloxetan-2-one
CID 11275238
3-(1-adamantyl)dioxane
CID 87919766
2,3-dicyclohexylcyclopropan-1-one
CID 11172060
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bicyclo[2.2.1]heptane;cycloheptane;methane
CID 142046247
21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione
CID 67708903
2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one
CID 158347322
3a-amino-3-methyl-3,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one;methane;methanol
CID 143261762
4,5-dicyclohexyl-2-propan-2-ylidene-1,3-dioxolane
CID 174373573

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-(1-adamantyl)-3-cyclohexyl-1,2,4-trioxan-5-one?
The IUPAC name of (3R,6R)-6-(1-adamantyl)-3-cyclohexyl-1,2,4-trioxan-5-one (CID 15141452) is (3R,6R)-6-(1-adamantyl)-3-cyclohexyl-1,2,4-trioxan-5-one.
What is the SMILES notation for (3R,6R)-6-(1-adamantyl)-3-cyclohexyl-1,2,4-trioxan-5-one?
The canonical SMILES for (3R,6R)-6-(1-adamantyl)-3-cyclohexyl-1,2,4-trioxan-5-one is O=C1O[C@@H](C2CCCCC2)OO[C@@H]1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (3R,6R)-6-(1-adamantyl)-3-cyclohexyl-1,2,4-trioxan-5-one?
The InChIKey is AUODNRHABRSZPG-UJQYFYSQSA-N. The full InChI is InChI=1S/C19H28O4/c20-17-16(22-23-18(21-17)15-4-2-1-3-5-15)19-9-12-6-13(10-19)8-14(7-12)11-19/h12-16,18H,1-11H2/t12?,13?,14?,16-,18+,19?/m0/s1.
What are the key properties of (3R,6R)-6-(1-adamantyl)-3-cyclohexyl-1,2,4-trioxan-5-one?
(3R,6R)-6-(1-adamantyl)-3-cyclohexyl-1,2,4-trioxan-5-one has a molecular weight of 320.43 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-(1-adamantyl)-3-cyclohexyl-1,2,4-trioxan-5-one is sourced from PubChem (CID 15141452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).