[4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenyl] acetate

C30H34ClO6P — CID 59267358

IUPAC[4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenyl] acetate
SMILESCC(=O)Oc1ccc(Cc2c(C)cc(OCP3(=O)OCC[C@@H](c4cccc(Cl)c4)O3)cc2C)cc1C(C)C
InChIInChI=1S/C30H34ClO6P/c1-19(2)27-15-23(9-10-30(27)36-22(5)32)16-28-20(3)13-26(14-21(28)4)34-18-38(33)35-12-11-29(37-38)24-7-6-8-25(31)17-24/h6-10,13-15,17,19,29H,11-12,16,18H2,1-5H3/t29-,38?/m0/s1
InChIKeyQFXHEEMAWAHMFS-SYOBGBQASA-N
MW557.02 g/mol
LogP8.30
Rot. Bonds8

About [4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenyl] acetate

[4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenyl] acetate (PubChem CID 59267358) has the molecular formula C30H34ClO6P and a molecular weight of 557.02 g/mol. Its IUPAC name is [4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenyl] acetate.

Molecular Properties

Compound Name[4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenyl] acetate
PubChem CID59267358
Molecular FormulaC30H34ClO6P
Molecular Weight557.02 g/mol
Exact Mass556.18
IUPAC Name[4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenyl] acetate
SMILESCC(=O)Oc1ccc(Cc2c(C)cc(OCP3(=O)OCC[C@@H](c4cccc(Cl)c4)O3)cc2C)cc1C(C)C
InChIInChI=1S/C30H34ClO6P/c1-19(2)27-15-23(9-10-30(27)36-22(5)32)16-28-20(3)13-26(14-21(28)4)34-18-38(33)35-12-11-29(37-38)24-7-6-8-25(31)17-24/h6-10,13-15,17,19,29H,11-12,16,18H2,1-5H3/t29-,38?/m0/s1
InChIKeyQFXHEEMAWAHMFS-SYOBGBQASA-N
XLogP8.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.02
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenyl] acetate?
The IUPAC name of [4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenyl] acetate (CID 59267358) is [4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenyl] acetate.
What is the SMILES notation for [4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenyl] acetate?
The canonical SMILES for [4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenyl] acetate is CC(=O)Oc1ccc(Cc2c(C)cc(OCP3(=O)OCC[C@@H](c4cccc(Cl)c4)O3)cc2C)cc1C(C)C.
What is the InChIKey of [4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenyl] acetate?
The InChIKey is QFXHEEMAWAHMFS-SYOBGBQASA-N. The full InChI is InChI=1S/C30H34ClO6P/c1-19(2)27-15-23(9-10-30(27)36-22(5)32)16-28-20(3)13-26(14-21(28)4)34-18-38(33)35-12-11-29(37-38)24-7-6-8-25(31)17-24/h6-10,13-15,17,19,29H,11-12,16,18H2,1-5H3/t29-,38?/m0/s1.
What are the key properties of [4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenyl] acetate?
[4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenyl] acetate has a molecular weight of 557.02 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenyl] acetate is sourced from PubChem (CID 59267358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).