13,17-ditert-butyl-8,10-didodecoxy-4,15-dimethyl-2-propyl-7,9,11-trioxa-8λ5,10λ5-diphosphatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene 8,10-dioxide

C50H86O7P2 — CID 88626816

IUPAC13,17-ditert-butyl-8,10-didodecoxy-4,15-dimethyl-2-propyl-7,9,11-trioxa-8λ5,10λ5-diphosphatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene 8,10-dioxide
SMILESCCCCCCCCCCCCOP1(=O)Oc2cc(C)c(cc2C(C)(C)C)C(CCC)c2cc(C(C)(C)C)c(cc2C)OP(=O)(OCCCCCCCCCCCC)O1
InChIInChI=1S/C50H86O7P2/c1-12-15-17-19-21-23-25-27-29-31-34-53-58(51)55-47-36-40(4)43(38-45(47)49(6,7)8)42(33-14-3)44-39-46(50(9,10)11)48(37-41(44)5)56-59(52,57-58)54-35-32-30-28-26-24-22-20-18-16-13-2/h36-39,42H,12-35H2,1-11H3
InChIKeyNTCHZHXBCLCPES-UHFFFAOYSA-N
MW861.18 g/mol
LogP17.71
Rot. Bonds26

About 13,17-ditert-butyl-8,10-didodecoxy-4,15-dimethyl-2-propyl-7,9,11-trioxa-8λ5,10λ5-diphosphatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene 8,10-dioxide

13,17-ditert-butyl-8,10-didodecoxy-4,15-dimethyl-2-propyl-7,9,11-trioxa-8λ5,10λ5-diphosphatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene 8,10-dioxide (PubChem CID 88626816) has the molecular formula C50H86O7P2 and a molecular weight of 861.18 g/mol. Its IUPAC name is 13,17-ditert-butyl-8,10-didodecoxy-4,15-dimethyl-2-propyl-7,9,11-trioxa-8λ5,10λ5-diphosphatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene 8,10-dioxide.

Molecular Properties

Compound Name13,17-ditert-butyl-8,10-didodecoxy-4,15-dimethyl-2-propyl-7,9,11-trioxa-8λ5,10λ5-diphosphatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene 8,10-dioxide
PubChem CID88626816
Molecular FormulaC50H86O7P2
Molecular Weight861.18 g/mol
Exact Mass860.58
IUPAC Name13,17-ditert-butyl-8,10-didodecoxy-4,15-dimethyl-2-propyl-7,9,11-trioxa-8λ5,10λ5-diphosphatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene 8,10-dioxide
SMILESCCCCCCCCCCCCOP1(=O)Oc2cc(C)c(cc2C(C)(C)C)C(CCC)c2cc(C(C)(C)C)c(cc2C)OP(=O)(OCCCCCCCCCCCC)O1
InChIInChI=1S/C50H86O7P2/c1-12-15-17-19-21-23-25-27-29-31-34-53-58(51)55-47-36-40(4)43(38-45(47)49(6,7)8)42(33-14-3)44-39-46(50(9,10)11)48(37-41(44)5)56-59(52,57-58)54-35-32-30-28-26-24-22-20-18-16-13-2/h36-39,42H,12-35H2,1-11H3
InChIKeyNTCHZHXBCLCPES-UHFFFAOYSA-N
XLogP17.71
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.18
LogP ≤ 517.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 13,17-ditert-butyl-8,10-didodecoxy-4,15-dimethyl-2-propyl-7,9,11-trioxa-8λ5,10λ5-diphosphatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene 8,10-dioxide with MolForge

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Related Compounds

11,15-ditert-butyl-8-hydroxy-4,13-dimethyl-2-propyl-7,9-dioxa-8-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene
CID 154186362
2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
CID 141080121
4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
CID 70636781
2-tert-butyl-5-hexoxy-1,3-dimethylbenzene
CID 155766405
2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol
CID 87421552
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene
CID 4235475
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid
CID 174952166
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene
CID 19008042
bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium
CID 87135161

Frequently Asked Questions

What is the IUPAC name of 13,17-ditert-butyl-8,10-didodecoxy-4,15-dimethyl-2-propyl-7,9,11-trioxa-8λ5,10λ5-diphosphatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene 8,10-dioxide?
The IUPAC name of 13,17-ditert-butyl-8,10-didodecoxy-4,15-dimethyl-2-propyl-7,9,11-trioxa-8λ5,10λ5-diphosphatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene 8,10-dioxide (CID 88626816) is 13,17-ditert-butyl-8,10-didodecoxy-4,15-dimethyl-2-propyl-7,9,11-trioxa-8λ5,10λ5-diphosphatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene 8,10-dioxide.
What is the SMILES notation for 13,17-ditert-butyl-8,10-didodecoxy-4,15-dimethyl-2-propyl-7,9,11-trioxa-8λ5,10λ5-diphosphatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene 8,10-dioxide?
The canonical SMILES for 13,17-ditert-butyl-8,10-didodecoxy-4,15-dimethyl-2-propyl-7,9,11-trioxa-8λ5,10λ5-diphosphatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene 8,10-dioxide is CCCCCCCCCCCCOP1(=O)Oc2cc(C)c(cc2C(C)(C)C)C(CCC)c2cc(C(C)(C)C)c(cc2C)OP(=O)(OCCCCCCCCCCCC)O1.
What is the InChIKey of 13,17-ditert-butyl-8,10-didodecoxy-4,15-dimethyl-2-propyl-7,9,11-trioxa-8λ5,10λ5-diphosphatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene 8,10-dioxide?
The InChIKey is NTCHZHXBCLCPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H86O7P2/c1-12-15-17-19-21-23-25-27-29-31-34-53-58(51)55-47-36-40(4)43(38-45(47)49(6,7)8)42(33-14-3)44-39-46(50(9,10)11)48(37-41(44)5)56-59(52,57-58)54-35-32-30-28-26-24-22-20-18-16-13-2/h36-39,42H,12-35H2,1-11H3.
What are the key properties of 13,17-ditert-butyl-8,10-didodecoxy-4,15-dimethyl-2-propyl-7,9,11-trioxa-8λ5,10λ5-diphosphatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene 8,10-dioxide?
13,17-ditert-butyl-8,10-didodecoxy-4,15-dimethyl-2-propyl-7,9,11-trioxa-8λ5,10λ5-diphosphatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene 8,10-dioxide has a molecular weight of 861.18 g/mol, XLogP of 17.71, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13,17-ditert-butyl-8,10-didodecoxy-4,15-dimethyl-2-propyl-7,9,11-trioxa-8λ5,10λ5-diphosphatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene 8,10-dioxide is sourced from PubChem (CID 88626816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).