(3aS,4S,8bS)-3a,4-diphenyl-4,8b-dihydroindeno[1,2-d]trioxole

C21H16O3 — CID 10245216

IUPAC(3aS,4S,8bS)-3a,4-diphenyl-4,8b-dihydroindeno[1,2-d]trioxole
SMILESc1ccc([C@H]2c3ccccc3[C@@H]3OOO[C@]23c2ccccc2)cc1
InChIInChI=1S/C21H16O3/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20-21(19,23-24-22-20)16-11-5-2-6-12-16/h1-14,19-20H/t19-,20-,21+/m0/s1
InChIKeyGYZJLWUBOFAVJQ-PCCBWWKXSA-N
MW316.36 g/mol
LogP4.66
Rot. Bonds2

About (3aS,4S,8bS)-3a,4-diphenyl-4,8b-dihydroindeno[1,2-d]trioxole

(3aS,4S,8bS)-3a,4-diphenyl-4,8b-dihydroindeno[1,2-d]trioxole (PubChem CID 10245216) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3aS,4S,8bS)-3a,4-diphenyl-4,8b-dihydroindeno[1,2-d]trioxole.

Molecular Properties

Compound Name(3aS,4S,8bS)-3a,4-diphenyl-4,8b-dihydroindeno[1,2-d]trioxole
PubChem CID10245216
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Name(3aS,4S,8bS)-3a,4-diphenyl-4,8b-dihydroindeno[1,2-d]trioxole
SMILESc1ccc([C@H]2c3ccccc3[C@@H]3OOO[C@]23c2ccccc2)cc1
InChIInChI=1S/C21H16O3/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20-21(19,23-24-22-20)16-11-5-2-6-12-16/h1-14,19-20H/t19-,20-,21+/m0/s1
InChIKeyGYZJLWUBOFAVJQ-PCCBWWKXSA-N
XLogP4.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 99723181
(2R,3R)-2-methyl-2,3-diphenyloxirane
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CID 10958793
(3S,4S)-3,4-diphenyldioxetane
CID 71394517
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CID 102034769
(3R,5S)-3-methyl-3,5-diphenyldioxolane
CID 12643785
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1-methyl-4-phenyl-1,4-dihydronaphthalene-2,2,3,3-tetracarbonitrile
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5-(4-chlorophenyl)-3,3-diphenyl-1,2,4-trioxolane
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CID 134938097

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,8bS)-3a,4-diphenyl-4,8b-dihydroindeno[1,2-d]trioxole?
The IUPAC name of (3aS,4S,8bS)-3a,4-diphenyl-4,8b-dihydroindeno[1,2-d]trioxole (CID 10245216) is (3aS,4S,8bS)-3a,4-diphenyl-4,8b-dihydroindeno[1,2-d]trioxole.
What is the SMILES notation for (3aS,4S,8bS)-3a,4-diphenyl-4,8b-dihydroindeno[1,2-d]trioxole?
The canonical SMILES for (3aS,4S,8bS)-3a,4-diphenyl-4,8b-dihydroindeno[1,2-d]trioxole is c1ccc([C@H]2c3ccccc3[C@@H]3OOO[C@]23c2ccccc2)cc1.
What is the InChIKey of (3aS,4S,8bS)-3a,4-diphenyl-4,8b-dihydroindeno[1,2-d]trioxole?
The InChIKey is GYZJLWUBOFAVJQ-PCCBWWKXSA-N. The full InChI is InChI=1S/C21H16O3/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20-21(19,23-24-22-20)16-11-5-2-6-12-16/h1-14,19-20H/t19-,20-,21+/m0/s1.
What are the key properties of (3aS,4S,8bS)-3a,4-diphenyl-4,8b-dihydroindeno[1,2-d]trioxole?
(3aS,4S,8bS)-3a,4-diphenyl-4,8b-dihydroindeno[1,2-d]trioxole has a molecular weight of 316.36 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,8bS)-3a,4-diphenyl-4,8b-dihydroindeno[1,2-d]trioxole is sourced from PubChem (CID 10245216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).