methyl 3-[[4-[bis(3-methoxy-3-oxopropyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoate

C28H44O8P2 — CID 88822967

IUPACmethyl 3-[[4-[bis(3-methoxy-3-oxopropyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoate
SMILESCOC(=O)CCP(CCC(=O)OC)Cc1c(C)c(C)c(CP(CCC(=O)OC)CCC(=O)OC)c(C)c1C
InChIInChI=1S/C28H44O8P2/c1-19-20(2)24(18-38(15-11-27(31)35-7)16-12-28(32)36-8)22(4)21(3)23(19)17-37(13-9-25(29)33-5)14-10-26(30)34-6/h9-18H2,1-8H3
InChIKeyPLRSDBKSQDQTGD-UHFFFAOYSA-N
MW570.60 g/mol
LogP5.14
Rot. Bonds16

About methyl 3-[[4-[bis(3-methoxy-3-oxopropyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoate

methyl 3-[[4-[bis(3-methoxy-3-oxopropyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoate (PubChem CID 88822967) has the molecular formula C28H44O8P2 and a molecular weight of 570.60 g/mol. Its IUPAC name is methyl 3-[[4-[bis(3-methoxy-3-oxopropyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[bis(3-methoxy-3-oxopropyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoate
PubChem CID88822967
Molecular FormulaC28H44O8P2
Molecular Weight570.60 g/mol
Exact Mass570.25
IUPAC Namemethyl 3-[[4-[bis(3-methoxy-3-oxopropyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoate
SMILESCOC(=O)CCP(CCC(=O)OC)Cc1c(C)c(C)c(CP(CCC(=O)OC)CCC(=O)OC)c(C)c1C
InChIInChI=1S/C28H44O8P2/c1-19-20(2)24(18-38(15-11-27(31)35-7)16-12-28(32)36-8)22(4)21(3)23(19)17-37(13-9-25(29)33-5)14-10-26(30)34-6/h9-18H2,1-8H3
InChIKeyPLRSDBKSQDQTGD-UHFFFAOYSA-N
XLogP5.14
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[2-carboxyethyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoic acid
CID 71420350
methyl 3-[(3-methoxy-3-oxopropyl)-methylphosphanyl]propanoate
CID 15272438
(2-methoxy-2-oxoethyl)-methylphosphanium
CID 20641111
methyl 3-(2-acetyloxy-3,4,5,6-tetramethylphenyl)propanoate
CID 59881578
methyl 3-methoxysulfonylpropanoate
CID 11019488
CID 11999490
CID 11999490
dimethyl hexanedioate;stannane
CID 173290076
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
methyl 3-oxo-3-[(2,3,4,5,6-pentamethylphenyl)methylamino]propanoate
CID 11471414

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[bis(3-methoxy-3-oxopropyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoate?
The IUPAC name of methyl 3-[[4-[bis(3-methoxy-3-oxopropyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoate (CID 88822967) is methyl 3-[[4-[bis(3-methoxy-3-oxopropyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoate.
What is the SMILES notation for methyl 3-[[4-[bis(3-methoxy-3-oxopropyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoate?
The canonical SMILES for methyl 3-[[4-[bis(3-methoxy-3-oxopropyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoate is COC(=O)CCP(CCC(=O)OC)Cc1c(C)c(C)c(CP(CCC(=O)OC)CCC(=O)OC)c(C)c1C.
What is the InChIKey of methyl 3-[[4-[bis(3-methoxy-3-oxopropyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoate?
The InChIKey is PLRSDBKSQDQTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O8P2/c1-19-20(2)24(18-38(15-11-27(31)35-7)16-12-28(32)36-8)22(4)21(3)23(19)17-37(13-9-25(29)33-5)14-10-26(30)34-6/h9-18H2,1-8H3.
What are the key properties of methyl 3-[[4-[bis(3-methoxy-3-oxopropyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoate?
methyl 3-[[4-[bis(3-methoxy-3-oxopropyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoate has a molecular weight of 570.60 g/mol, XLogP of 5.14, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[bis(3-methoxy-3-oxopropyl)phosphanylmethyl]-2,3,5,6-tetramethylphenyl]methyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoate is sourced from PubChem (CID 88822967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).