[(4R,5R)-5-[methoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol

C32H32O3S — CID 101011550

IUPAC[(4R,5R)-5-[methoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H32O3S/c1-30(2)34-28(31(33-3,24-16-8-4-9-17-24)25-18-10-5-11-19-25)29(35-30)32(36,26-20-12-6-13-21-26)27-22-14-7-15-23-27/h4-23,28-29,36H,1-3H3/t28-,29-/m1/s1
InChIKeySKATXSGFKHEILS-FQLXRVMXSA-N
MW496.67 g/mol
LogP6.97
Rot. Bonds7

About [(4R,5R)-5-[methoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol

[(4R,5R)-5-[methoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol (PubChem CID 101011550) has the molecular formula C32H32O3S and a molecular weight of 496.67 g/mol. Its IUPAC name is [(4R,5R)-5-[methoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol.

Molecular Properties

Compound Name[(4R,5R)-5-[methoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol
PubChem CID101011550
Molecular FormulaC32H32O3S
Molecular Weight496.67 g/mol
Exact Mass496.21
IUPAC Name[(4R,5R)-5-[methoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H32O3S/c1-30(2)34-28(31(33-3,24-16-8-4-9-17-24)25-18-10-5-11-19-25)29(35-30)32(36,26-20-12-6-13-21-26)27-22-14-7-15-23-27/h4-23,28-29,36H,1-3H3/t28-,29-/m1/s1
InChIKeySKATXSGFKHEILS-FQLXRVMXSA-N
XLogP6.97
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(4R,5R)-5-[methoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol with MolForge

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Related Compounds

[5-[Hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
CID 571026
[(5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
CID 24761793
(S,S)-Taddol
CID 9852051
((4R,5R)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanol)
CID 2725026
4,4,5,5-Tetraphenyl-1,3-dioxolane
CID 3539105
(+)-4,5-Bis[hydroxy(diphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolane
CID 10580038
((4R,5R)-2-Phenyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanol)
CID 9497741
(2S,3S)-1,4-Dioxaspiro[4.5]decane-2,3-diylbis(diphenylmethanol)
CID 10886559
cis-2,2-Dimethyl-4,5-diphenyl-1,3-dioxolane
CID 15262695
(4R,5R)-Chloro-cyclopentadienyl-(2,2-dimethyl-1,3-dioxolan-4,5-bis(diphenylmethoxy))titanium
CID 16127561
Chloro(eta5-2,4-cyclopentadien-1-yl)((4R,5R)-2,2-dimethyl-alpha4,alpha4,alpha5,alpha5-tetraphenyl-1,3-dioxolane-4,5-dimethanolato(2-)-kappaO4,kappaO5)titanium
CID 156596508
[(4R,5R)-5-[fluoro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
CID 101050002

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[methoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol?
The IUPAC name of [(4R,5R)-5-[methoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol (CID 101011550) is [(4R,5R)-5-[methoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol.
What is the SMILES notation for [(4R,5R)-5-[methoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol?
The canonical SMILES for [(4R,5R)-5-[methoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol is COC(c1ccccc1)(c1ccccc1)[C@@H]1OC(C)(C)O[C@H]1C(S)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(4R,5R)-5-[methoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol?
The InChIKey is SKATXSGFKHEILS-FQLXRVMXSA-N. The full InChI is InChI=1S/C32H32O3S/c1-30(2)34-28(31(33-3,24-16-8-4-9-17-24)25-18-10-5-11-19-25)29(35-30)32(36,26-20-12-6-13-21-26)27-22-14-7-15-23-27/h4-23,28-29,36H,1-3H3/t28-,29-/m1/s1.
What are the key properties of [(4R,5R)-5-[methoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol?
[(4R,5R)-5-[methoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol has a molecular weight of 496.67 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[methoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol is sourced from PubChem (CID 101011550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).