(3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane

C21H25ClO2 — CID 90128332

IUPAC(3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane
SMILESCC(C)(C)c1ccc(Cl)c(Cc2ccc(O[C@H]3CCOC3)cc2)c1
InChIInChI=1S/C21H25ClO2/c1-21(2,3)17-6-9-20(22)16(13-17)12-15-4-7-18(8-5-15)24-19-10-11-23-14-19/h4-9,13,19H,10-12,14H2,1-3H3/t19-/m0/s1
InChIKeyKJEVHDJXVKUQNA-IBGZPJMESA-N
MW344.88 g/mol
LogP5.40
Rot. Bonds4

About (3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane

(3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane (PubChem CID 90128332) has the molecular formula C21H25ClO2 and a molecular weight of 344.88 g/mol. Its IUPAC name is (3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane.

Molecular Properties

Compound Name(3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane
PubChem CID90128332
Molecular FormulaC21H25ClO2
Molecular Weight344.88 g/mol
Exact Mass344.15
IUPAC Name(3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane
SMILESCC(C)(C)c1ccc(Cl)c(Cc2ccc(O[C@H]3CCOC3)cc2)c1
InChIInChI=1S/C21H25ClO2/c1-21(2,3)17-6-9-20(22)16(13-17)12-15-4-7-18(8-5-15)24-19-10-11-23-14-19/h4-9,13,19H,10-12,14H2,1-3H3/t19-/m0/s1
InChIKeyKJEVHDJXVKUQNA-IBGZPJMESA-N
XLogP5.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.88
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane
CID 118457980
3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane
CID 176995671
(3S)-3-[4-[(2-chlorophenyl)methyl]phenoxy]oxolane
CID 141288000
3-[4-[(2-chloro-5-ethenylphenyl)methyl]phenoxy]oxolane
CID 175298744
(3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol
CID 126639439
(1R,2S,3S,4R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 163202753
2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-4-methyloxane-3,5-diol
CID 123979921
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
CID 58452231
2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 118457957
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91827936
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
[(2R,3R,4R,5S,6R)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 163202739

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane?
The IUPAC name of (3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane (CID 90128332) is (3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane.
What is the SMILES notation for (3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane?
The canonical SMILES for (3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane is CC(C)(C)c1ccc(Cl)c(Cc2ccc(O[C@H]3CCOC3)cc2)c1.
What is the InChIKey of (3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane?
The InChIKey is KJEVHDJXVKUQNA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25ClO2/c1-21(2,3)17-6-9-20(22)16(13-17)12-15-4-7-18(8-5-15)24-19-10-11-23-14-19/h4-9,13,19H,10-12,14H2,1-3H3/t19-/m0/s1.
What are the key properties of (3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane?
(3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane has a molecular weight of 344.88 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane is sourced from PubChem (CID 90128332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).