1-[1-[(5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-5,6-dihydrobenzo[b][1]benzophosphepin-11-yl]propyl]cyclobutan-1-ol

C33H53O4PSi2 — CID 10531646

IUPAC1-[1-[(5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-5,6-dihydrobenzo[b][1]benzophosphepin-11-yl]propyl]cyclobutan-1-ol
SMILESCCC(C1(O)CCC1)P1(=O)c2ccccc2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc21
InChIInChI=1S/C33H53O4PSi2/c1-12-28(33(34)22-17-23-33)38(35)26-20-15-13-18-24(26)29(36-39(8,9)31(2,3)4)30(25-19-14-16-21-27(25)38)37-40(10,11)32(5,6)7/h13-16,18-21,28-30,34H,12,17,22-23H2,1-11H3/t28?,29-,30-/m1/s1
InChIKeyDJYZGIYXDRVMMG-GVKMRLRKSA-N
MW600.93 g/mol
LogP8.83
Rot. Bonds7

About 1-[1-[(5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-5,6-dihydrobenzo[b][1]benzophosphepin-11-yl]propyl]cyclobutan-1-ol

1-[1-[(5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-5,6-dihydrobenzo[b][1]benzophosphepin-11-yl]propyl]cyclobutan-1-ol (PubChem CID 10531646) has the molecular formula C33H53O4PSi2 and a molecular weight of 600.93 g/mol. Its IUPAC name is 1-[1-[(5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-5,6-dihydrobenzo[b][1]benzophosphepin-11-yl]propyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[1-[(5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-5,6-dihydrobenzo[b][1]benzophosphepin-11-yl]propyl]cyclobutan-1-ol
PubChem CID10531646
Molecular FormulaC33H53O4PSi2
Molecular Weight600.93 g/mol
Exact Mass600.32
IUPAC Name1-[1-[(5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-5,6-dihydrobenzo[b][1]benzophosphepin-11-yl]propyl]cyclobutan-1-ol
SMILESCCC(C1(O)CCC1)P1(=O)c2ccccc2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc21
InChIInChI=1S/C33H53O4PSi2/c1-12-28(33(34)22-17-23-33)38(35)26-20-15-13-18-24(26)29(36-39(8,9)31(2,3)4)30(25-19-14-16-21-27(25)38)37-40(10,11)32(5,6)7/h13-16,18-21,28-30,34H,12,17,22-23H2,1-11H3/t28?,29-,30-/m1/s1
InChIKeyDJYZGIYXDRVMMG-GVKMRLRKSA-N
XLogP8.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.93
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-5,6-dihydrobenzo[b][1]benzophosphepin-11-yl]propyl]cyclobutan-1-ol?
The IUPAC name of 1-[1-[(5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-5,6-dihydrobenzo[b][1]benzophosphepin-11-yl]propyl]cyclobutan-1-ol (CID 10531646) is 1-[1-[(5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-5,6-dihydrobenzo[b][1]benzophosphepin-11-yl]propyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[1-[(5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-5,6-dihydrobenzo[b][1]benzophosphepin-11-yl]propyl]cyclobutan-1-ol?
The canonical SMILES for 1-[1-[(5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-5,6-dihydrobenzo[b][1]benzophosphepin-11-yl]propyl]cyclobutan-1-ol is CCC(C1(O)CCC1)P1(=O)c2ccccc2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc21.
What is the InChIKey of 1-[1-[(5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-5,6-dihydrobenzo[b][1]benzophosphepin-11-yl]propyl]cyclobutan-1-ol?
The InChIKey is DJYZGIYXDRVMMG-GVKMRLRKSA-N. The full InChI is InChI=1S/C33H53O4PSi2/c1-12-28(33(34)22-17-23-33)38(35)26-20-15-13-18-24(26)29(36-39(8,9)31(2,3)4)30(25-19-14-16-21-27(25)38)37-40(10,11)32(5,6)7/h13-16,18-21,28-30,34H,12,17,22-23H2,1-11H3/t28?,29-,30-/m1/s1.
What are the key properties of 1-[1-[(5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-5,6-dihydrobenzo[b][1]benzophosphepin-11-yl]propyl]cyclobutan-1-ol?
1-[1-[(5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-5,6-dihydrobenzo[b][1]benzophosphepin-11-yl]propyl]cyclobutan-1-ol has a molecular weight of 600.93 g/mol, XLogP of 8.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-5,6-dihydrobenzo[b][1]benzophosphepin-11-yl]propyl]cyclobutan-1-ol is sourced from PubChem (CID 10531646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).