(4S,5S)-3,3-dichloro-5-methyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]oxolan-2-one

C22H32Cl2O3 — CID 10476933

IUPAC(4S,5S)-3,3-dichloro-5-methyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]oxolan-2-one
SMILESCC(C)c1cc(C(C)C)c([C@H](C)O[C@H]2[C@H](C)OC(=O)C2(Cl)Cl)c(C(C)C)c1
InChIInChI=1S/C22H32Cl2O3/c1-11(2)16-9-17(12(3)4)19(18(10-16)13(5)6)14(7)26-20-15(8)27-21(25)22(20,23)24/h9-15,20H,1-8H3/t14-,15-,20-/m0/s1
InChIKeyMFXRPEVAPSFZFF-AVYPCKFXSA-N
MW415.40 g/mol
LogP6.62
Rot. Bonds6

About (4S,5S)-3,3-dichloro-5-methyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]oxolan-2-one

(4S,5S)-3,3-dichloro-5-methyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]oxolan-2-one (PubChem CID 10476933) has the molecular formula C22H32Cl2O3 and a molecular weight of 415.40 g/mol. Its IUPAC name is (4S,5S)-3,3-dichloro-5-methyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]oxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-3,3-dichloro-5-methyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]oxolan-2-one
PubChem CID10476933
Molecular FormulaC22H32Cl2O3
Molecular Weight415.40 g/mol
Exact Mass414.17
IUPAC Name(4S,5S)-3,3-dichloro-5-methyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]oxolan-2-one
SMILESCC(C)c1cc(C(C)C)c([C@H](C)O[C@H]2[C@H](C)OC(=O)C2(Cl)Cl)c(C(C)C)c1
InChIInChI=1S/C22H32Cl2O3/c1-11(2)16-9-17(12(3)4)19(18(10-16)13(5)6)14(7)26-20-15(8)27-21(25)22(20,23)24/h9-15,20H,1-8H3/t14-,15-,20-/m0/s1
InChIKeyMFXRPEVAPSFZFF-AVYPCKFXSA-N
XLogP6.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3,3-dichloro-5-methyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]oxolan-2-one?
The IUPAC name of (4S,5S)-3,3-dichloro-5-methyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]oxolan-2-one (CID 10476933) is (4S,5S)-3,3-dichloro-5-methyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]oxolan-2-one.
What is the SMILES notation for (4S,5S)-3,3-dichloro-5-methyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]oxolan-2-one?
The canonical SMILES for (4S,5S)-3,3-dichloro-5-methyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]oxolan-2-one is CC(C)c1cc(C(C)C)c([C@H](C)O[C@H]2[C@H](C)OC(=O)C2(Cl)Cl)c(C(C)C)c1.
What is the InChIKey of (4S,5S)-3,3-dichloro-5-methyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]oxolan-2-one?
The InChIKey is MFXRPEVAPSFZFF-AVYPCKFXSA-N. The full InChI is InChI=1S/C22H32Cl2O3/c1-11(2)16-9-17(12(3)4)19(18(10-16)13(5)6)14(7)26-20-15(8)27-21(25)22(20,23)24/h9-15,20H,1-8H3/t14-,15-,20-/m0/s1.
What are the key properties of (4S,5S)-3,3-dichloro-5-methyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]oxolan-2-one?
(4S,5S)-3,3-dichloro-5-methyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]oxolan-2-one has a molecular weight of 415.40 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3,3-dichloro-5-methyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]oxolan-2-one is sourced from PubChem (CID 10476933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).