(6S)-6-phenylspiro[1,2,4-trioxane-3,2'-adamantane]

C18H22O3 — CID 45270210

IUPAC(6S)-6-phenylspiro[1,2,4-trioxane-3,2'-adamantane]
SMILESc1ccc([C@H]2COC3(OO2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C18H22O3/c1-2-4-14(5-3-1)17-11-19-18(21-20-17)15-7-12-6-13(9-15)10-16(18)8-12/h1-5,12-13,15-17H,6-11H2/t12?,13?,15?,16?,17-,18?/m1/s1
InChIKeyKMKRICXIYPHFDV-BLKUPOTMSA-N
MW286.37 g/mol
LogP3.86
Rot. Bonds1

About (6S)-6-phenylspiro[1,2,4-trioxane-3,2'-adamantane]

(6S)-6-phenylspiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 45270210) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (6S)-6-phenylspiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name(6S)-6-phenylspiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID45270210
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(6S)-6-phenylspiro[1,2,4-trioxane-3,2'-adamantane]
SMILESc1ccc([C@H]2COC3(OO2)C2CC4CC(C2)CC3C4)cc1
InChIInChI=1S/C18H22O3/c1-2-4-14(5-3-1)17-11-19-18(21-20-17)15-7-12-6-13(9-15)10-16(18)8-12/h1-5,12-13,15-17H,6-11H2/t12?,13?,15?,16?,17-,18?/m1/s1
InChIKeyKMKRICXIYPHFDV-BLKUPOTMSA-N
XLogP3.86
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 ≤ 53.86
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 (6S)-6-phenylspiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of (6S)-6-phenylspiro[1,2,4-trioxane-3,2'-adamantane] (CID 45270210) is (6S)-6-phenylspiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for (6S)-6-phenylspiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for (6S)-6-phenylspiro[1,2,4-trioxane-3,2'-adamantane] is c1ccc([C@H]2COC3(OO2)C2CC4CC(C2)CC3C4)cc1.
What is the InChIKey of (6S)-6-phenylspiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is KMKRICXIYPHFDV-BLKUPOTMSA-N. The full InChI is InChI=1S/C18H22O3/c1-2-4-14(5-3-1)17-11-19-18(21-20-17)15-7-12-6-13(9-15)10-16(18)8-12/h1-5,12-13,15-17H,6-11H2/t12?,13?,15?,16?,17-,18?/m1/s1.
What are the key properties of (6S)-6-phenylspiro[1,2,4-trioxane-3,2'-adamantane]?
(6S)-6-phenylspiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 286.37 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-phenylspiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 45270210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).