6-methylheptyl 3-[3-tert-butyl-4-[[8-[2-tert-butyl-4-[3-(6-methylheptoxy)-3-oxopropyl]phenoxy]-1-(2-methylpropyl)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]phenyl]propanoate

C50H81NO9P2 — CID 19742190

IUPAC6-methylheptyl 3-[3-tert-butyl-4-[[8-[2-tert-butyl-4-[3-(6-methylheptoxy)-3-oxopropyl]phenoxy]-1-(2-methylpropyl)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]phenyl]propanoate
SMILESCC(C)CCCCCOC(=O)CCc1ccc(OP2OCC3(CO2)COP(Oc2ccc(CCC(=O)OCCCCCC(C)C)cc2C(C)(C)C)N3CC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C50H81NO9P2/c1-37(2)19-15-13-17-29-54-46(52)27-23-40-21-25-44(42(31-40)48(7,8)9)59-61-51(33-39(5)6)50(34-56-61)35-57-62(58-36-50)60-45-26-22-41(32-43(45)49(10,11)12)24-28-47(53)55-30-18-14-16-20-38(3)4/h21-22,25-26,31-32,37-39H,13-20,23-24,27-30,33-36H2,1-12H3
InChIKeyXARDTRBEFODNKQ-UHFFFAOYSA-N
MW902.14 g/mol
LogP13.35
Rot. Bonds24

About 6-methylheptyl 3-[3-tert-butyl-4-[[8-[2-tert-butyl-4-[3-(6-methylheptoxy)-3-oxopropyl]phenoxy]-1-(2-methylpropyl)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]phenyl]propanoate

6-methylheptyl 3-[3-tert-butyl-4-[[8-[2-tert-butyl-4-[3-(6-methylheptoxy)-3-oxopropyl]phenoxy]-1-(2-methylpropyl)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]phenyl]propanoate (PubChem CID 19742190) has the molecular formula C50H81NO9P2 and a molecular weight of 902.14 g/mol. Its IUPAC name is 6-methylheptyl 3-[3-tert-butyl-4-[[8-[2-tert-butyl-4-[3-(6-methylheptoxy)-3-oxopropyl]phenoxy]-1-(2-methylpropyl)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]phenyl]propanoate.

Molecular Properties

Compound Name6-methylheptyl 3-[3-tert-butyl-4-[[8-[2-tert-butyl-4-[3-(6-methylheptoxy)-3-oxopropyl]phenoxy]-1-(2-methylpropyl)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]phenyl]propanoate
PubChem CID19742190
Molecular FormulaC50H81NO9P2
Molecular Weight902.14 g/mol
Exact Mass901.54
IUPAC Name6-methylheptyl 3-[3-tert-butyl-4-[[8-[2-tert-butyl-4-[3-(6-methylheptoxy)-3-oxopropyl]phenoxy]-1-(2-methylpropyl)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]phenyl]propanoate
SMILESCC(C)CCCCCOC(=O)CCc1ccc(OP2OCC3(CO2)COP(Oc2ccc(CCC(=O)OCCCCCC(C)C)cc2C(C)(C)C)N3CC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C50H81NO9P2/c1-37(2)19-15-13-17-29-54-46(52)27-23-40-21-25-44(42(31-40)48(7,8)9)59-61-51(33-39(5)6)50(34-56-61)35-57-62(58-36-50)60-45-26-22-41(32-43(45)49(10,11)12)24-28-47(53)55-30-18-14-16-20-38(3)4/h21-22,25-26,31-32,37-39H,13-20,23-24,27-30,33-36H2,1-12H3
InChIKeyXARDTRBEFODNKQ-UHFFFAOYSA-N
XLogP13.35
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.14
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-methylheptyl 3-[3-tert-butyl-4-[[8-[2-tert-butyl-4-[3-(6-methylheptoxy)-3-oxopropyl]phenoxy]-1-(2-methylpropyl)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]phenyl]propanoate with MolForge

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Related Compounds

Octadecyl 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate
CID 14228115
2,8-Bis(2,4-ditert-butylphenoxy)-1-(2-methylpropyl)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane
CID 19742184
2,8-Bis(2,4-ditert-butylphenoxy)-1-ethyl-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane
CID 19742185
2,8-Bis(2,6-ditert-butyl-4-methylphenoxy)-1-dodecyl-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane
CID 19742192
Methyl 3-[4-[[1-benzyl-8-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]-3,5-ditert-butylphenyl]propanoate
CID 19742194
Octadecyl 3-[3,5-ditert-butyl-4-[[3-tert-butyl-5-[2-[[3-tert-butyl-2-[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-1,3,2-oxazaphospholidin-5-yl]methoxy]ethoxymethyl]-1,3,2-oxazaphospholidin-2-yl]oxy]phenyl]propanoate
CID 19878533
3-[3,5-Ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoic acid
CID 57136629
6-[3-[3-Tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoyloxy]hexyl 3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate
CID 58856276

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 3-[3-tert-butyl-4-[[8-[2-tert-butyl-4-[3-(6-methylheptoxy)-3-oxopropyl]phenoxy]-1-(2-methylpropyl)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]phenyl]propanoate?
The IUPAC name of 6-methylheptyl 3-[3-tert-butyl-4-[[8-[2-tert-butyl-4-[3-(6-methylheptoxy)-3-oxopropyl]phenoxy]-1-(2-methylpropyl)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]phenyl]propanoate (CID 19742190) is 6-methylheptyl 3-[3-tert-butyl-4-[[8-[2-tert-butyl-4-[3-(6-methylheptoxy)-3-oxopropyl]phenoxy]-1-(2-methylpropyl)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]phenyl]propanoate.
What is the SMILES notation for 6-methylheptyl 3-[3-tert-butyl-4-[[8-[2-tert-butyl-4-[3-(6-methylheptoxy)-3-oxopropyl]phenoxy]-1-(2-methylpropyl)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]phenyl]propanoate?
The canonical SMILES for 6-methylheptyl 3-[3-tert-butyl-4-[[8-[2-tert-butyl-4-[3-(6-methylheptoxy)-3-oxopropyl]phenoxy]-1-(2-methylpropyl)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]phenyl]propanoate is CC(C)CCCCCOC(=O)CCc1ccc(OP2OCC3(CO2)COP(Oc2ccc(CCC(=O)OCCCCCC(C)C)cc2C(C)(C)C)N3CC(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 6-methylheptyl 3-[3-tert-butyl-4-[[8-[2-tert-butyl-4-[3-(6-methylheptoxy)-3-oxopropyl]phenoxy]-1-(2-methylpropyl)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]phenyl]propanoate?
The InChIKey is XARDTRBEFODNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H81NO9P2/c1-37(2)19-15-13-17-29-54-46(52)27-23-40-21-25-44(42(31-40)48(7,8)9)59-61-51(33-39(5)6)50(34-56-61)35-57-62(58-36-50)60-45-26-22-41(32-43(45)49(10,11)12)24-28-47(53)55-30-18-14-16-20-38(3)4/h21-22,25-26,31-32,37-39H,13-20,23-24,27-30,33-36H2,1-12H3.
What are the key properties of 6-methylheptyl 3-[3-tert-butyl-4-[[8-[2-tert-butyl-4-[3-(6-methylheptoxy)-3-oxopropyl]phenoxy]-1-(2-methylpropyl)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]phenyl]propanoate?
6-methylheptyl 3-[3-tert-butyl-4-[[8-[2-tert-butyl-4-[3-(6-methylheptoxy)-3-oxopropyl]phenoxy]-1-(2-methylpropyl)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]phenyl]propanoate has a molecular weight of 902.14 g/mol, XLogP of 13.35, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 3-[3-tert-butyl-4-[[8-[2-tert-butyl-4-[3-(6-methylheptoxy)-3-oxopropyl]phenoxy]-1-(2-methylpropyl)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decan-2-yl]oxy]phenyl]propanoate is sourced from PubChem (CID 19742190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).