(4aS,7aS)-6,7a-diphenylspiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-thiane]

C22H22O3S — CID 503995

IUPAC(4aS,7aS)-6,7a-diphenylspiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-thiane]
SMILESC1=C(c2ccccc2)C[C@@]2(c3ccccc3)OOC3(CCSCC3)O[C@@H]12
InChIInChI=1S/C22H22O3S/c1-3-7-17(8-4-1)18-15-20-22(16-18,19-9-5-2-6-10-19)25-24-21(23-20)11-13-26-14-12-21/h1-10,15,20H,11-14,16H2/t20-,22-/m0/s1
InChIKeyOPCMJIHVMJVUIF-UNMCSNQZSA-N
MW366.48 g/mol
LogP4.94
Rot. Bonds2

About (4aS,7aS)-6,7a-diphenylspiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-thiane]

(4aS,7aS)-6,7a-diphenylspiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-thiane] (PubChem CID 503995) has the molecular formula C22H22O3S and a molecular weight of 366.48 g/mol. Its IUPAC name is (4aS,7aS)-6,7a-diphenylspiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-thiane].

Molecular Properties

Compound Name(4aS,7aS)-6,7a-diphenylspiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-thiane]
PubChem CID503995
Molecular FormulaC22H22O3S
Molecular Weight366.48 g/mol
Exact Mass366.13
IUPAC Name(4aS,7aS)-6,7a-diphenylspiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-thiane]
SMILESC1=C(c2ccccc2)C[C@@]2(c3ccccc3)OOC3(CCSCC3)O[C@@H]12
InChIInChI=1S/C22H22O3S/c1-3-7-17(8-4-1)18-15-20-22(16-18,19-9-5-2-6-10-19)25-24-21(23-20)11-13-26-14-12-21/h1-10,15,20H,11-14,16H2/t20-,22-/m0/s1
InChIKeyOPCMJIHVMJVUIF-UNMCSNQZSA-N
XLogP4.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6,7a-diphenylspiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-thiane]?
The IUPAC name of (4aS,7aS)-6,7a-diphenylspiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-thiane] (CID 503995) is (4aS,7aS)-6,7a-diphenylspiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-thiane].
What is the SMILES notation for (4aS,7aS)-6,7a-diphenylspiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-thiane]?
The canonical SMILES for (4aS,7aS)-6,7a-diphenylspiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-thiane] is C1=C(c2ccccc2)C[C@@]2(c3ccccc3)OOC3(CCSCC3)O[C@@H]12.
What is the InChIKey of (4aS,7aS)-6,7a-diphenylspiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-thiane]?
The InChIKey is OPCMJIHVMJVUIF-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H22O3S/c1-3-7-17(8-4-1)18-15-20-22(16-18,19-9-5-2-6-10-19)25-24-21(23-20)11-13-26-14-12-21/h1-10,15,20H,11-14,16H2/t20-,22-/m0/s1.
What are the key properties of (4aS,7aS)-6,7a-diphenylspiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-thiane]?
(4aS,7aS)-6,7a-diphenylspiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-thiane] has a molecular weight of 366.48 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6,7a-diphenylspiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-thiane] is sourced from PubChem (CID 503995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).