(1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane

C22H26O2 — CID 10639592

IUPAC(1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane
SMILESCc1ccc([C@]23CC[C@](c4ccc(C)cc4)(OO2)[C@@H](C)[C@@H]3C)cc1
InChIInChI=1S/C22H26O2/c1-15-5-9-19(10-6-15)21-13-14-22(24-23-21,18(4)17(21)3)20-11-7-16(2)8-12-20/h5-12,17-18H,13-14H2,1-4H3/t17-,18-,21-,22+/m0/s1
InChIKeyICPKSWUVCMTEGF-YHDSQAASSA-N
MW322.45 g/mol
LogP5.42
Rot. Bonds2

About (1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane

(1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane (PubChem CID 10639592) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane
PubChem CID10639592
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name(1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane
SMILESCc1ccc([C@]23CC[C@](c4ccc(C)cc4)(OO2)[C@@H](C)[C@@H]3C)cc1
InChIInChI=1S/C22H26O2/c1-15-5-9-19(10-6-15)21-13-14-22(24-23-21,18(4)17(21)3)20-11-7-16(2)8-12-20/h5-12,17-18H,13-14H2,1-4H3/t17-,18-,21-,22+/m0/s1
InChIKeyICPKSWUVCMTEGF-YHDSQAASSA-N
XLogP5.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-methyl-2-(4-methylphenyl)oxane
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3,3-bis(4-methylphenyl)oxolan-2-one
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2-methyl-2-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 105435846
4-amino-4-(4-methylphenyl)dioxetan-3-ol
CID 88900744
3,3-bis(4-methylphenyl)-5,5-diphenyldioxolane
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(1S,5R)-1,5-bis(4-methylphenyl)-8-oxabicyclo[3.2.1]octane
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ethane;1-methyl-4-[1-(4-methylphenyl)cyclopentyl]benzene
CID 123671518

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane?
The IUPAC name of (1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane (CID 10639592) is (1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane.
What is the SMILES notation for (1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane?
The canonical SMILES for (1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane is Cc1ccc([C@]23CC[C@](c4ccc(C)cc4)(OO2)[C@@H](C)[C@@H]3C)cc1.
What is the InChIKey of (1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane?
The InChIKey is ICPKSWUVCMTEGF-YHDSQAASSA-N. The full InChI is InChI=1S/C22H26O2/c1-15-5-9-19(10-6-15)21-13-14-22(24-23-21,18(4)17(21)3)20-11-7-16(2)8-12-20/h5-12,17-18H,13-14H2,1-4H3/t17-,18-,21-,22+/m0/s1.
What are the key properties of (1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane?
(1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane has a molecular weight of 322.45 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane is sourced from PubChem (CID 10639592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).