(2S,6R)-4-chloro-2,6-bis(2-methylphenyl)oxane

C19H21ClO — CID 11033937

IUPAC(2S,6R)-4-chloro-2,6-bis(2-methylphenyl)oxane
SMILESCc1ccccc1[C@@H]1CC(Cl)C[C@H](c2ccccc2C)O1
InChIInChI=1S/C19H21ClO/c1-13-7-3-5-9-16(13)18-11-15(20)12-19(21-18)17-10-6-4-8-14(17)2/h3-10,15,18-19H,11-12H2,1-2H3/t15?,18-,19+
InChIKeyXPOMZXJDLYERRS-QNBRMCRTSA-N
MW300.83 g/mol
LogP5.50
Rot. Bonds2

About (2S,6R)-4-chloro-2,6-bis(2-methylphenyl)oxane

(2S,6R)-4-chloro-2,6-bis(2-methylphenyl)oxane (PubChem CID 11033937) has the molecular formula C19H21ClO and a molecular weight of 300.83 g/mol. Its IUPAC name is (2S,6R)-4-chloro-2,6-bis(2-methylphenyl)oxane.

Molecular Properties

Compound Name(2S,6R)-4-chloro-2,6-bis(2-methylphenyl)oxane
PubChem CID11033937
Molecular FormulaC19H21ClO
Molecular Weight300.83 g/mol
Exact Mass300.13
IUPAC Name(2S,6R)-4-chloro-2,6-bis(2-methylphenyl)oxane
SMILESCc1ccccc1[C@@H]1CC(Cl)C[C@H](c2ccccc2C)O1
InChIInChI=1S/C19H21ClO/c1-13-7-3-5-9-16(13)18-11-15(20)12-19(21-18)17-10-6-4-8-14(17)2/h3-10,15,18-19H,11-12H2,1-2H3/t15?,18-,19+
InChIKeyXPOMZXJDLYERRS-QNBRMCRTSA-N
XLogP5.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.83
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(2-methylphenyl)morpholine
CID 43367022
2,4-dimethyl-5-(2-methylphenyl)-1,3-dioxolane
CID 118140942
N-[(2S,4R,6S)-2-ethyl-6-(2-methylphenyl)oxan-4-yl]benzamide
CID 50957827
2,2-dimethyl-6-(2-methylphenyl)oxasilinane
CID 67016841
2-butyl-4-chloro-6-phenyloxane
CID 101188329
5-methyl-2-(2-methylphenyl)-5-phenylmorpholine
CID 105058730
3-(2-methylphenyl)cyclobutan-1-ol
CID 60792741
6-chloro-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714567
3-methyl-5-(2-methylphenyl)-1,3-oxazolidin-2-one
CID 59135155
(2R,3S)-3-(2-methylphenyl)oxirane-2-carboxamide
CID 55266155
N-methyl-3-(2-methylphenyl)cyclobutan-1-amine
CID 43632423
1-[(1R,2R)-2-tert-butylcyclopropyl]-2-methylbenzene
CID 59774098

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-chloro-2,6-bis(2-methylphenyl)oxane?
The IUPAC name of (2S,6R)-4-chloro-2,6-bis(2-methylphenyl)oxane (CID 11033937) is (2S,6R)-4-chloro-2,6-bis(2-methylphenyl)oxane.
What is the SMILES notation for (2S,6R)-4-chloro-2,6-bis(2-methylphenyl)oxane?
The canonical SMILES for (2S,6R)-4-chloro-2,6-bis(2-methylphenyl)oxane is Cc1ccccc1[C@@H]1CC(Cl)C[C@H](c2ccccc2C)O1.
What is the InChIKey of (2S,6R)-4-chloro-2,6-bis(2-methylphenyl)oxane?
The InChIKey is XPOMZXJDLYERRS-QNBRMCRTSA-N. The full InChI is InChI=1S/C19H21ClO/c1-13-7-3-5-9-16(13)18-11-15(20)12-19(21-18)17-10-6-4-8-14(17)2/h3-10,15,18-19H,11-12H2,1-2H3/t15?,18-,19+.
What are the key properties of (2S,6R)-4-chloro-2,6-bis(2-methylphenyl)oxane?
(2S,6R)-4-chloro-2,6-bis(2-methylphenyl)oxane has a molecular weight of 300.83 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-chloro-2,6-bis(2-methylphenyl)oxane is sourced from PubChem (CID 11033937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).