2-[(3S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol;2-[(3R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol

C30H44O6 — CID 10051714

IUPAC2-[(3S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol;2-[(3R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol
SMILESCc1ccc(C2(C)CC[C@@H](C(C)(C)O)OO2)cc1.Cc1ccc(C2(C)CC[C@H](C(C)(C)O)OO2)cc1
InChIInChI=1S/2C15H22O3/c2*1-11-5-7-12(8-6-11)15(4)10-9-13(17-18-15)14(2,3)16/h2*5-8,13,16H,9-10H2,1-4H3/t2*13-,15?/m10/s1
InChIKeyTXUDBLBAHLPNRG-AIVXUORQSA-N
MW500.68 g/mol
LogP6.18
Rot. Bonds4

About 2-[(3S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol;2-[(3R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol

2-[(3S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol;2-[(3R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol (PubChem CID 10051714) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is 2-[(3S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol;2-[(3R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(3S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol;2-[(3R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol
PubChem CID10051714
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Name2-[(3S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol;2-[(3R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol
SMILESCc1ccc(C2(C)CC[C@@H](C(C)(C)O)OO2)cc1.Cc1ccc(C2(C)CC[C@H](C(C)(C)O)OO2)cc1
InChIInChI=1S/2C15H22O3/c2*1-11-5-7-12(8-6-11)15(4)10-9-13(17-18-15)14(2,3)16/h2*5-8,13,16H,9-10H2,1-4H3/t2*13-,15?/m10/s1
InChIKeyTXUDBLBAHLPNRG-AIVXUORQSA-N
XLogP6.18
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,6S)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane
CID 11097484
(3R,6R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-(4-methylphenyl)dioxane
CID 11108295
6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane
CID 11149419
(3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane
CID 134928493
(4R)-4-iodo-2-methyl-2-(4-methylphenyl)oxane
CID 101398693
2-methyl-2-(4-methylphenyl)oxane
CID 132966146
1-(4-methylphenyl)bicyclo[2.2.2]octane
CID 58390113
1-methyl-4-(1,4,4-trimethylcyclohexyl)benzene
CID 140825666
(1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane
CID 10639592
2,2,5-trimethyl-5-(4-methylphenyl)-1,4-dioxane
CID 163509320
4-amino-4-(4-methylphenyl)dioxetan-3-ol
CID 88900744
2-[6-methyl-4-(4-methylphenyl)morpholin-2-yl]propan-2-ol
CID 129268434

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol;2-[(3R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol?
The IUPAC name of 2-[(3S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol;2-[(3R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol (CID 10051714) is 2-[(3S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol;2-[(3R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol.
What is the SMILES notation for 2-[(3S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol;2-[(3R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol?
The canonical SMILES for 2-[(3S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol;2-[(3R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol is Cc1ccc(C2(C)CC[C@@H](C(C)(C)O)OO2)cc1.Cc1ccc(C2(C)CC[C@H](C(C)(C)O)OO2)cc1.
What is the InChIKey of 2-[(3S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol;2-[(3R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol?
The InChIKey is TXUDBLBAHLPNRG-AIVXUORQSA-N. The full InChI is InChI=1S/2C15H22O3/c2*1-11-5-7-12(8-6-11)15(4)10-9-13(17-18-15)14(2,3)16/h2*5-8,13,16H,9-10H2,1-4H3/t2*13-,15?/m10/s1.
What are the key properties of 2-[(3S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol;2-[(3R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol?
2-[(3S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol;2-[(3R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol has a molecular weight of 500.68 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol;2-[(3R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol is sourced from PubChem (CID 10051714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).