(4S)-4-[2-(4-octylphenyl)ethyl]-4-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxymethyl]-1,3-oxazolidin-2-one

C28H38NO6P — CID 11156566

IUPAC(4S)-4-[2-(4-octylphenyl)ethyl]-4-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxymethyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCc1ccc(CC[C@@]2(COP3(=O)OCc4ccccc4CO3)COC(=O)N2)cc1
InChIInChI=1S/C28H38NO6P/c1-2-3-4-5-6-7-10-23-13-15-24(16-14-23)17-18-28(21-32-27(30)29-28)22-35-36(31)33-19-25-11-8-9-12-26(25)20-34-36/h8-9,11-16H,2-7,10,17-22H2,1H3,(H,29,30)/t28-/m0/s1
InChIKeyPNWRXMYOUVUBLV-NDEPHWFRSA-N
MW515.59 g/mol
LogP6.87
Rot. Bonds13

About (4S)-4-[2-(4-octylphenyl)ethyl]-4-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxymethyl]-1,3-oxazolidin-2-one

(4S)-4-[2-(4-octylphenyl)ethyl]-4-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxymethyl]-1,3-oxazolidin-2-one (PubChem CID 11156566) has the molecular formula C28H38NO6P and a molecular weight of 515.59 g/mol. Its IUPAC name is (4S)-4-[2-(4-octylphenyl)ethyl]-4-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxymethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[2-(4-octylphenyl)ethyl]-4-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxymethyl]-1,3-oxazolidin-2-one
PubChem CID11156566
Molecular FormulaC28H38NO6P
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC Name(4S)-4-[2-(4-octylphenyl)ethyl]-4-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxymethyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCc1ccc(CC[C@@]2(COP3(=O)OCc4ccccc4CO3)COC(=O)N2)cc1
InChIInChI=1S/C28H38NO6P/c1-2-3-4-5-6-7-10-23-13-15-24(16-14-23)17-18-28(21-32-27(30)29-28)22-35-36(31)33-19-25-11-8-9-12-26(25)20-34-36/h8-9,11-16H,2-7,10,17-22H2,1H3,(H,29,30)/t28-/m0/s1
InChIKeyPNWRXMYOUVUBLV-NDEPHWFRSA-N
XLogP6.87
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4-[2-(4-octylphenyl)ethyl]-4-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxymethyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

4-ethyl-4-[2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazolidin-2-one
CID 22618845
4-methyl-4-[2-(4-nonoxyphenyl)ethyl]-1,3-oxazolidin-2-one
CID 22618854
diethyl [(4R)-2-methyl-4-[2-(4-octylphenyl)ethyl]-1,3-oxazolidin-4-yl]methyl phosphate
CID 143009519
(4S)-4-benzyl-4-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 102580214
9H-fluorene;nonylbenzene
CID 161236553
5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine
CID 11567503
(2S)-2-octyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide
CID 11129748
pentadecane;pentadecylbenzene
CID 174970881
octacosylbenzene
CID 14228596
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
octylbenzene
CID 16607

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(4-octylphenyl)ethyl]-4-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxymethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[2-(4-octylphenyl)ethyl]-4-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxymethyl]-1,3-oxazolidin-2-one (CID 11156566) is (4S)-4-[2-(4-octylphenyl)ethyl]-4-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxymethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[2-(4-octylphenyl)ethyl]-4-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxymethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[2-(4-octylphenyl)ethyl]-4-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxymethyl]-1,3-oxazolidin-2-one is CCCCCCCCc1ccc(CC[C@@]2(COP3(=O)OCc4ccccc4CO3)COC(=O)N2)cc1.
What is the InChIKey of (4S)-4-[2-(4-octylphenyl)ethyl]-4-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxymethyl]-1,3-oxazolidin-2-one?
The InChIKey is PNWRXMYOUVUBLV-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H38NO6P/c1-2-3-4-5-6-7-10-23-13-15-24(16-14-23)17-18-28(21-32-27(30)29-28)22-35-36(31)33-19-25-11-8-9-12-26(25)20-34-36/h8-9,11-16H,2-7,10,17-22H2,1H3,(H,29,30)/t28-/m0/s1.
What are the key properties of (4S)-4-[2-(4-octylphenyl)ethyl]-4-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxymethyl]-1,3-oxazolidin-2-one?
(4S)-4-[2-(4-octylphenyl)ethyl]-4-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxymethyl]-1,3-oxazolidin-2-one has a molecular weight of 515.59 g/mol, XLogP of 6.87, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(4-octylphenyl)ethyl]-4-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxymethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11156566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).