(E,3R,4S)-1-tert-butylsulfanyl-4-methyl-5-trityloxypent-1-en-3-ol

C29H34O2S — CID 10049252

IUPAC(E,3R,4S)-1-tert-butylsulfanyl-4-methyl-5-trityloxypent-1-en-3-ol
SMILESC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)/C=C/SC(C)(C)C
InChIInChI=1S/C29H34O2S/c1-23(27(30)20-21-32-28(2,3)4)22-31-29(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-21,23,27,30H,22H2,1-4H3/b21-20+/t23-,27-/m0/s1
InChIKeyIBIVFEWGGIAJNR-HQYLTEJJSA-N
MW446.66 g/mol
LogP7.04
Rot. Bonds9

About (E,3R,4S)-1-tert-butylsulfanyl-4-methyl-5-trityloxypent-1-en-3-ol

(E,3R,4S)-1-tert-butylsulfanyl-4-methyl-5-trityloxypent-1-en-3-ol (PubChem CID 10049252) has the molecular formula C29H34O2S and a molecular weight of 446.66 g/mol. Its IUPAC name is (E,3R,4S)-1-tert-butylsulfanyl-4-methyl-5-trityloxypent-1-en-3-ol.

Molecular Properties

Compound Name(E,3R,4S)-1-tert-butylsulfanyl-4-methyl-5-trityloxypent-1-en-3-ol
PubChem CID10049252
Molecular FormulaC29H34O2S
Molecular Weight446.66 g/mol
Exact Mass446.23
IUPAC Name(E,3R,4S)-1-tert-butylsulfanyl-4-methyl-5-trityloxypent-1-en-3-ol
SMILESC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)/C=C/SC(C)(C)C
InChIInChI=1S/C29H34O2S/c1-23(27(30)20-21-32-28(2,3)4)22-31-29(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-21,23,27,30H,22H2,1-4H3/b21-20+/t23-,27-/m0/s1
InChIKeyIBIVFEWGGIAJNR-HQYLTEJJSA-N
XLogP7.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 57.04
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

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Frequently Asked Questions

What is the IUPAC name of (E,3R,4S)-1-tert-butylsulfanyl-4-methyl-5-trityloxypent-1-en-3-ol?
The IUPAC name of (E,3R,4S)-1-tert-butylsulfanyl-4-methyl-5-trityloxypent-1-en-3-ol (CID 10049252) is (E,3R,4S)-1-tert-butylsulfanyl-4-methyl-5-trityloxypent-1-en-3-ol.
What is the SMILES notation for (E,3R,4S)-1-tert-butylsulfanyl-4-methyl-5-trityloxypent-1-en-3-ol?
The canonical SMILES for (E,3R,4S)-1-tert-butylsulfanyl-4-methyl-5-trityloxypent-1-en-3-ol is C[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)/C=C/SC(C)(C)C.
What is the InChIKey of (E,3R,4S)-1-tert-butylsulfanyl-4-methyl-5-trityloxypent-1-en-3-ol?
The InChIKey is IBIVFEWGGIAJNR-HQYLTEJJSA-N. The full InChI is InChI=1S/C29H34O2S/c1-23(27(30)20-21-32-28(2,3)4)22-31-29(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-21,23,27,30H,22H2,1-4H3/b21-20+/t23-,27-/m0/s1.
What are the key properties of (E,3R,4S)-1-tert-butylsulfanyl-4-methyl-5-trityloxypent-1-en-3-ol?
(E,3R,4S)-1-tert-butylsulfanyl-4-methyl-5-trityloxypent-1-en-3-ol has a molecular weight of 446.66 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4S)-1-tert-butylsulfanyl-4-methyl-5-trityloxypent-1-en-3-ol is sourced from PubChem (CID 10049252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).