(5S)-5-methyl-5-phenylspiro[1,2,4-trioxolane-3,2'-adamantane]

C18H22O3 — CID 45268517

IUPAC(5S)-5-methyl-5-phenylspiro[1,2,4-trioxolane-3,2'-adamantane]
SMILESC[C@@]1(c2ccccc2)OOC2(O1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C18H22O3/c1-17(14-5-3-2-4-6-14)19-18(21-20-17)15-8-12-7-13(10-15)11-16(18)9-12/h2-6,12-13,15-16H,7-11H2,1H3/t12?,13?,15?,16?,17-,18?/m0/s1
InChIKeyKRZKVNBLQDLYQI-XEFPTXDNSA-N
MW286.37 g/mol
LogP3.99
Rot. Bonds1

About (5S)-5-methyl-5-phenylspiro[1,2,4-trioxolane-3,2'-adamantane]

(5S)-5-methyl-5-phenylspiro[1,2,4-trioxolane-3,2'-adamantane] (PubChem CID 45268517) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (5S)-5-methyl-5-phenylspiro[1,2,4-trioxolane-3,2'-adamantane].

Molecular Properties

Compound Name(5S)-5-methyl-5-phenylspiro[1,2,4-trioxolane-3,2'-adamantane]
PubChem CID45268517
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(5S)-5-methyl-5-phenylspiro[1,2,4-trioxolane-3,2'-adamantane]
SMILESC[C@@]1(c2ccccc2)OOC2(O1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C18H22O3/c1-17(14-5-3-2-4-6-14)19-18(21-20-17)15-8-12-7-13(10-15)11-16(18)9-12/h2-6,12-13,15-16H,7-11H2,1H3/t12?,13?,15?,16?,17-,18?/m0/s1
InChIKeyKRZKVNBLQDLYQI-XEFPTXDNSA-N
XLogP3.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-5-phenylspiro[1,2,4-trioxolane-3,2'-adamantane]?
The IUPAC name of (5S)-5-methyl-5-phenylspiro[1,2,4-trioxolane-3,2'-adamantane] (CID 45268517) is (5S)-5-methyl-5-phenylspiro[1,2,4-trioxolane-3,2'-adamantane].
What is the SMILES notation for (5S)-5-methyl-5-phenylspiro[1,2,4-trioxolane-3,2'-adamantane]?
The canonical SMILES for (5S)-5-methyl-5-phenylspiro[1,2,4-trioxolane-3,2'-adamantane] is C[C@@]1(c2ccccc2)OOC2(O1)C1CC3CC(C1)CC2C3.
What is the InChIKey of (5S)-5-methyl-5-phenylspiro[1,2,4-trioxolane-3,2'-adamantane]?
The InChIKey is KRZKVNBLQDLYQI-XEFPTXDNSA-N. The full InChI is InChI=1S/C18H22O3/c1-17(14-5-3-2-4-6-14)19-18(21-20-17)15-8-12-7-13(10-15)11-16(18)9-12/h2-6,12-13,15-16H,7-11H2,1H3/t12?,13?,15?,16?,17-,18?/m0/s1.
What are the key properties of (5S)-5-methyl-5-phenylspiro[1,2,4-trioxolane-3,2'-adamantane]?
(5S)-5-methyl-5-phenylspiro[1,2,4-trioxolane-3,2'-adamantane] has a molecular weight of 286.37 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-phenylspiro[1,2,4-trioxolane-3,2'-adamantane] is sourced from PubChem (CID 45268517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).