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

C15H22O3 — CID 10988717

IUPAC2-[(3R,6S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol
SMILESCc1ccc([C@]2(C)CC[C@H](C(C)(C)O)OO2)cc1
InChIInChI=1S/C15H22O3/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-18-15)14(2,3)16/h5-8,13,16H,9-10H2,1-4H3/t13-,15+/m1/s1
InChIKeyFCQCSKGBKUYFSW-HIFRSBDPSA-N
MW250.34 g/mol
LogP3.09
Rot. Bonds2

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

2-[(3R,6S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol (PubChem CID 10988717) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[(3R,6S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(3R,6S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol
PubChem CID10988717
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-[(3R,6S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol
SMILESCc1ccc([C@]2(C)CC[C@H](C(C)(C)O)OO2)cc1
InChIInChI=1S/C15H22O3/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-18-15)14(2,3)16/h5-8,13,16H,9-10H2,1-4H3/t13-,15+/m1/s1
InChIKeyFCQCSKGBKUYFSW-HIFRSBDPSA-N
XLogP3.09
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
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 2-[(3R,6S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol?
The IUPAC name of 2-[(3R,6S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol (CID 10988717) is 2-[(3R,6S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol.
What is the SMILES notation for 2-[(3R,6S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol?
The canonical SMILES for 2-[(3R,6S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol is Cc1ccc([C@]2(C)CC[C@H](C(C)(C)O)OO2)cc1.
What is the InChIKey of 2-[(3R,6S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol?
The InChIKey is FCQCSKGBKUYFSW-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-18-15)14(2,3)16/h5-8,13,16H,9-10H2,1-4H3/t13-,15+/m1/s1.
What are the key properties of 2-[(3R,6S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol?
2-[(3R,6S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol has a molecular weight of 250.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol is sourced from PubChem (CID 10988717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).