(1R,2S)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-ol

C38H40O2S — CID 46209681

IUPAC(1R,2S)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-ol
SMILESO[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](SC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C38H40O2S/c39-35(36(31-13-5-1-6-14-31)41-37-24-28-21-29(25-37)23-30(22-28)26-37)27-40-38(32-15-7-2-8-16-32,33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-20,28-30,35-36,39H,21-27H2/t28?,29?,30?,35-,36+,37?/m0/s1
InChIKeySTGAVMYZBIIMSM-ZNBQDDAASA-N
MW560.80 g/mol
LogP8.80
Rot. Bonds10

About (1R,2S)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-ol

(1R,2S)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-ol (PubChem CID 46209681) has the molecular formula C38H40O2S and a molecular weight of 560.80 g/mol. Its IUPAC name is (1R,2S)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-ol
PubChem CID46209681
Molecular FormulaC38H40O2S
Molecular Weight560.80 g/mol
Exact Mass560.27
IUPAC Name(1R,2S)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-ol
SMILESO[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](SC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C38H40O2S/c39-35(36(31-13-5-1-6-14-31)41-37-24-28-21-29(25-37)23-30(22-28)26-37)27-40-38(32-15-7-2-8-16-32,33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-20,28-30,35-36,39H,21-27H2/t28?,29?,30?,35-,36+,37?/m0/s1
InChIKeySTGAVMYZBIIMSM-ZNBQDDAASA-N
XLogP8.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.80
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-(1-adamantylsulfanyl)-3-phenylpropane-1,2-diol
CID 46211661
[(1R,2R)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-yl]oxy-diphenylphosphane
CID 46209815
(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-5-trityloxypentane-1,2,3,4-tetrol
CID 71658947
(2S,3S,4S,5R)-6-trityloxyhexane-1,2,3,4,5-pentol
CID 11761668
(2R,3R,4R,5S)-1-trityloxyhept-6-yne-2,3,4,5-tetrol
CID 101221967
1,4-ditrityloxybutan-2-ol
CID 13443283
4-trityloxybutane-1,3-diol
CID 14027583
2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanol
CID 11112996
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
(2S)-4-amino-1-trityloxybutan-2-ol
CID 11393893
methyl 2-methoxy-3-trityloxypropanoate
CID 14162189
1-prop-2-enoxy-3-trityloxypropan-2-ol
CID 3540668

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-ol?
The IUPAC name of (1R,2S)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-ol (CID 46209681) is (1R,2S)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-ol.
What is the SMILES notation for (1R,2S)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-ol?
The canonical SMILES for (1R,2S)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-ol is O[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](SC12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of (1R,2S)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-ol?
The InChIKey is STGAVMYZBIIMSM-ZNBQDDAASA-N. The full InChI is InChI=1S/C38H40O2S/c39-35(36(31-13-5-1-6-14-31)41-37-24-28-21-29(25-37)23-30(22-28)26-37)27-40-38(32-15-7-2-8-16-32,33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-20,28-30,35-36,39H,21-27H2/t28?,29?,30?,35-,36+,37?/m0/s1.
What are the key properties of (1R,2S)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-ol?
(1R,2S)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-ol has a molecular weight of 560.80 g/mol, XLogP of 8.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-ol is sourced from PubChem (CID 46209681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).