[(1R,2R,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-phenoxymethanethione

C41H40O7S — CID 10652115

IUPAC[(1R,2R,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-phenoxymethanethione
SMILESOC1[C@@H](OC(=S)Oc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H40O7S/c42-35-36(43-26-30-16-6-1-7-17-30)38(44-27-31-18-8-2-9-19-31)40(46-29-33-22-12-4-13-23-33)39(45-28-32-20-10-3-11-21-32)37(35)48-41(49)47-34-24-14-5-15-25-34/h1-25,35-40,42H,26-29H2/t35?,36-,37+,38+,39-,40-/m0/s1
InChIKeySKQLQFLARKHHQL-CICRWGSQSA-N
MW676.83 g/mol
LogP7.45
Rot. Bonds14

About [(1R,2R,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-phenoxymethanethione

[(1R,2R,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-phenoxymethanethione (PubChem CID 10652115) has the molecular formula C41H40O7S and a molecular weight of 676.83 g/mol. Its IUPAC name is [(1R,2R,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-phenoxymethanethione.

Molecular Properties

Compound Name[(1R,2R,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-phenoxymethanethione
PubChem CID10652115
Molecular FormulaC41H40O7S
Molecular Weight676.83 g/mol
Exact Mass676.25
IUPAC Name[(1R,2R,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-phenoxymethanethione
SMILESOC1[C@@H](OC(=S)Oc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H40O7S/c42-35-36(43-26-30-16-6-1-7-17-30)38(44-27-31-18-8-2-9-19-31)40(46-29-33-22-12-4-13-23-33)39(45-28-32-20-10-3-11-21-32)37(35)48-41(49)47-34-24-14-5-15-25-34/h1-25,35-40,42H,26-29H2/t35?,36-,37+,38+,39-,40-/m0/s1
InChIKeySKQLQFLARKHHQL-CICRWGSQSA-N
XLogP7.45
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.83
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-phenoxymethanethione?
The IUPAC name of [(1R,2R,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-phenoxymethanethione (CID 10652115) is [(1R,2R,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-phenoxymethanethione.
What is the SMILES notation for [(1R,2R,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-phenoxymethanethione?
The canonical SMILES for [(1R,2R,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-phenoxymethanethione is OC1[C@@H](OC(=S)Oc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(1R,2R,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-phenoxymethanethione?
The InChIKey is SKQLQFLARKHHQL-CICRWGSQSA-N. The full InChI is InChI=1S/C41H40O7S/c42-35-36(43-26-30-16-6-1-7-17-30)38(44-27-31-18-8-2-9-19-31)40(46-29-33-22-12-4-13-23-33)39(45-28-32-20-10-3-11-21-32)37(35)48-41(49)47-34-24-14-5-15-25-34/h1-25,35-40,42H,26-29H2/t35?,36-,37+,38+,39-,40-/m0/s1.
What are the key properties of [(1R,2R,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-phenoxymethanethione?
[(1R,2R,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-phenoxymethanethione has a molecular weight of 676.83 g/mol, XLogP of 7.45, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-phenoxymethanethione is sourced from PubChem (CID 10652115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).