(1R,2R,3R,4R,5R,6S)-1,4-dibenzyl-2,3-bis(dibenzylphosphoryl)-5-tris(prop-2-enyl)silylcyclohexane-1,2,3,4,5,6-hexol

C57H64O8P2Si — CID 88595879

IUPAC(1R,2R,3R,4R,5R,6S)-1,4-dibenzyl-2,3-bis(dibenzylphosphoryl)-5-tris(prop-2-enyl)silylcyclohexane-1,2,3,4,5,6-hexol
SMILESC=CC[Si](CC=C)(CC=C)[C@]1(O)[C@@H](O)[C@](O)(Cc2ccccc2)[C@@](O)(P(=O)(Cc2ccccc2)Cc2ccccc2)[C@](O)(P(=O)(Cc2ccccc2)Cc2ccccc2)[C@@]1(O)Cc1ccccc1
InChIInChI=1S/C57H64O8P2Si/c1-4-37-68(38-5-2,39-6-3)55(61)52(58)53(59,40-46-25-13-7-14-26-46)56(62,66(64,42-48-29-17-9-18-30-48)43-49-31-19-10-20-32-49)57(63,54(55,60)41-47-27-15-8-16-28-47)67(65,44-50-33-21-11-22-34-50)45-51-35-23-12-24-36-51/h4-36,52,58-63H,1-3,37-45H2/t52-,53+,54+,55+,56+,57+/m0/s1
InChIKeyFQVACSKZHHHVFA-WENJDJJQSA-N
MW967.17 g/mol
LogP10.49
Rot. Bonds21

About (1R,2R,3R,4R,5R,6S)-1,4-dibenzyl-2,3-bis(dibenzylphosphoryl)-5-tris(prop-2-enyl)silylcyclohexane-1,2,3,4,5,6-hexol

(1R,2R,3R,4R,5R,6S)-1,4-dibenzyl-2,3-bis(dibenzylphosphoryl)-5-tris(prop-2-enyl)silylcyclohexane-1,2,3,4,5,6-hexol (PubChem CID 88595879) has the molecular formula C57H64O8P2Si and a molecular weight of 967.17 g/mol. Its IUPAC name is (1R,2R,3R,4R,5R,6S)-1,4-dibenzyl-2,3-bis(dibenzylphosphoryl)-5-tris(prop-2-enyl)silylcyclohexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(1R,2R,3R,4R,5R,6S)-1,4-dibenzyl-2,3-bis(dibenzylphosphoryl)-5-tris(prop-2-enyl)silylcyclohexane-1,2,3,4,5,6-hexol
PubChem CID88595879
Molecular FormulaC57H64O8P2Si
Molecular Weight967.17 g/mol
Exact Mass966.38
IUPAC Name(1R,2R,3R,4R,5R,6S)-1,4-dibenzyl-2,3-bis(dibenzylphosphoryl)-5-tris(prop-2-enyl)silylcyclohexane-1,2,3,4,5,6-hexol
SMILESC=CC[Si](CC=C)(CC=C)[C@]1(O)[C@@H](O)[C@](O)(Cc2ccccc2)[C@@](O)(P(=O)(Cc2ccccc2)Cc2ccccc2)[C@](O)(P(=O)(Cc2ccccc2)Cc2ccccc2)[C@@]1(O)Cc1ccccc1
InChIInChI=1S/C57H64O8P2Si/c1-4-37-68(38-5-2,39-6-3)55(61)52(58)53(59,40-46-25-13-7-14-26-46)56(62,66(64,42-48-29-17-9-18-30-48)43-49-31-19-10-20-32-49)57(63,54(55,60)41-47-27-15-8-16-28-47)67(65,44-50-33-21-11-22-34-50)45-51-35-23-12-24-36-51/h4-36,52,58-63H,1-3,37-45H2/t52-,53+,54+,55+,56+,57+/m0/s1
InChIKeyFQVACSKZHHHVFA-WENJDJJQSA-N
XLogP10.49
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.17
LogP ≤ 510.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R,5R,6S)-1,4-dibenzyl-2,3-bis(dibenzylphosphoryl)-5-tris(prop-2-enyl)silylcyclohexane-1,2,3,4,5,6-hexol?
The IUPAC name of (1R,2R,3R,4R,5R,6S)-1,4-dibenzyl-2,3-bis(dibenzylphosphoryl)-5-tris(prop-2-enyl)silylcyclohexane-1,2,3,4,5,6-hexol (CID 88595879) is (1R,2R,3R,4R,5R,6S)-1,4-dibenzyl-2,3-bis(dibenzylphosphoryl)-5-tris(prop-2-enyl)silylcyclohexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (1R,2R,3R,4R,5R,6S)-1,4-dibenzyl-2,3-bis(dibenzylphosphoryl)-5-tris(prop-2-enyl)silylcyclohexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (1R,2R,3R,4R,5R,6S)-1,4-dibenzyl-2,3-bis(dibenzylphosphoryl)-5-tris(prop-2-enyl)silylcyclohexane-1,2,3,4,5,6-hexol is C=CC[Si](CC=C)(CC=C)[C@]1(O)[C@@H](O)[C@](O)(Cc2ccccc2)[C@@](O)(P(=O)(Cc2ccccc2)Cc2ccccc2)[C@](O)(P(=O)(Cc2ccccc2)Cc2ccccc2)[C@@]1(O)Cc1ccccc1.
What is the InChIKey of (1R,2R,3R,4R,5R,6S)-1,4-dibenzyl-2,3-bis(dibenzylphosphoryl)-5-tris(prop-2-enyl)silylcyclohexane-1,2,3,4,5,6-hexol?
The InChIKey is FQVACSKZHHHVFA-WENJDJJQSA-N. The full InChI is InChI=1S/C57H64O8P2Si/c1-4-37-68(38-5-2,39-6-3)55(61)52(58)53(59,40-46-25-13-7-14-26-46)56(62,66(64,42-48-29-17-9-18-30-48)43-49-31-19-10-20-32-49)57(63,54(55,60)41-47-27-15-8-16-28-47)67(65,44-50-33-21-11-22-34-50)45-51-35-23-12-24-36-51/h4-36,52,58-63H,1-3,37-45H2/t52-,53+,54+,55+,56+,57+/m0/s1.
What are the key properties of (1R,2R,3R,4R,5R,6S)-1,4-dibenzyl-2,3-bis(dibenzylphosphoryl)-5-tris(prop-2-enyl)silylcyclohexane-1,2,3,4,5,6-hexol?
(1R,2R,3R,4R,5R,6S)-1,4-dibenzyl-2,3-bis(dibenzylphosphoryl)-5-tris(prop-2-enyl)silylcyclohexane-1,2,3,4,5,6-hexol has a molecular weight of 967.17 g/mol, XLogP of 10.49, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R,5R,6S)-1,4-dibenzyl-2,3-bis(dibenzylphosphoryl)-5-tris(prop-2-enyl)silylcyclohexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 88595879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).