3-phenoxy-7,8-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide

C46H61O12P — CID 11520722

IUPAC3-phenoxy-7,8-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide
SMILESC[C@H]1[C@@H](Cc2cc3c(cc2C[C@H]2O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]2C)[C@@]46OO5)COP(=O)(Oc2ccccc2)OC3)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C46H61O12P/c1-26-12-14-37-28(3)39(50-41-45(37)35(26)16-18-43(5,52-41)55-57-45)22-30-20-32-24-48-59(47,54-34-10-8-7-9-11-34)49-25-33(32)21-31(30)23-40-29(4)38-15-13-27(2)36-17-19-44(6)53-42(51-40)46(36,38)58-56-44/h7-11,20-21,26-29,35-42H,12-19,22-25H2,1-6H3/t26-,27-,28-,29-,35+,36+,37+,38+,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
InChIKeyQYSDPNGFTZPSIY-PZMSWPLSSA-N
MW836.96 g/mol
LogP9.51
Rot. Bonds6

About 3-phenoxy-7,8-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide

3-phenoxy-7,8-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide (PubChem CID 11520722) has the molecular formula C46H61O12P and a molecular weight of 836.96 g/mol. Its IUPAC name is 3-phenoxy-7,8-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide.

Molecular Properties

Compound Name3-phenoxy-7,8-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide
PubChem CID11520722
Molecular FormulaC46H61O12P
Molecular Weight836.96 g/mol
Exact Mass836.39
IUPAC Name3-phenoxy-7,8-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide
SMILESC[C@H]1[C@@H](Cc2cc3c(cc2C[C@H]2O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]2C)[C@@]46OO5)COP(=O)(Oc2ccccc2)OC3)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C46H61O12P/c1-26-12-14-37-28(3)39(50-41-45(37)35(26)16-18-43(5,52-41)55-57-45)22-30-20-32-24-48-59(47,54-34-10-8-7-9-11-34)49-25-33(32)21-31(30)23-40-29(4)38-15-13-27(2)36-17-19-44(6)53-42(51-40)46(36,38)58-56-44/h7-11,20-21,26-29,35-42H,12-19,22-25H2,1-6H3/t26-,27-,28-,29-,35+,36+,37+,38+,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
InChIKeyQYSDPNGFTZPSIY-PZMSWPLSSA-N
XLogP9.51
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.96
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-phenoxy-7,8-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-7,8-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?
The IUPAC name of 3-phenoxy-7,8-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide (CID 11520722) is 3-phenoxy-7,8-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide.
What is the SMILES notation for 3-phenoxy-7,8-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?
The canonical SMILES for 3-phenoxy-7,8-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide is C[C@H]1[C@@H](Cc2cc3c(cc2C[C@H]2O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]2C)[C@@]46OO5)COP(=O)(Oc2ccccc2)OC3)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 3-phenoxy-7,8-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?
The InChIKey is QYSDPNGFTZPSIY-PZMSWPLSSA-N. The full InChI is InChI=1S/C46H61O12P/c1-26-12-14-37-28(3)39(50-41-45(37)35(26)16-18-43(5,52-41)55-57-45)22-30-20-32-24-48-59(47,54-34-10-8-7-9-11-34)49-25-33(32)21-31(30)23-40-29(4)38-15-13-27(2)36-17-19-44(6)53-42(51-40)46(36,38)58-56-44/h7-11,20-21,26-29,35-42H,12-19,22-25H2,1-6H3/t26-,27-,28-,29-,35+,36+,37+,38+,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1.
What are the key properties of 3-phenoxy-7,8-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?
3-phenoxy-7,8-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide has a molecular weight of 836.96 g/mol, XLogP of 9.51, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-7,8-bis[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide is sourced from PubChem (CID 11520722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).