S-tert-butyl (3S,4S,5R)-3,6-dihydroxy-3-[(Z)-2-phenylethenyl]-4,5-bis(phenylmethoxy)hexanethioate

C32H38O5S — CID 10792419

IUPACS-tert-butyl (3S,4S,5R)-3,6-dihydroxy-3-[(Z)-2-phenylethenyl]-4,5-bis(phenylmethoxy)hexanethioate
SMILESCC(C)(C)SC(=O)C[C@](O)(/C=C\c1ccccc1)[C@@H](OCc1ccccc1)[C@@H](CO)OCc1ccccc1
InChIInChI=1S/C32H38O5S/c1-31(2,3)38-29(34)21-32(35,20-19-25-13-7-4-8-14-25)30(37-24-27-17-11-6-12-18-27)28(22-33)36-23-26-15-9-5-10-16-26/h4-20,28,30,33,35H,21-24H2,1-3H3/b20-19-/t28-,30+,32-/m1/s1
InChIKeyYLBVOINWSDSQMC-LLCLVEMXSA-N
MW534.72 g/mol
LogP6.04
Rot. Bonds13

About S-tert-butyl (3S,4S,5R)-3,6-dihydroxy-3-[(Z)-2-phenylethenyl]-4,5-bis(phenylmethoxy)hexanethioate

S-tert-butyl (3S,4S,5R)-3,6-dihydroxy-3-[(Z)-2-phenylethenyl]-4,5-bis(phenylmethoxy)hexanethioate (PubChem CID 10792419) has the molecular formula C32H38O5S and a molecular weight of 534.72 g/mol. Its IUPAC name is S-tert-butyl (3S,4S,5R)-3,6-dihydroxy-3-[(Z)-2-phenylethenyl]-4,5-bis(phenylmethoxy)hexanethioate.

Molecular Properties

Compound NameS-tert-butyl (3S,4S,5R)-3,6-dihydroxy-3-[(Z)-2-phenylethenyl]-4,5-bis(phenylmethoxy)hexanethioate
PubChem CID10792419
Molecular FormulaC32H38O5S
Molecular Weight534.72 g/mol
Exact Mass534.24
IUPAC NameS-tert-butyl (3S,4S,5R)-3,6-dihydroxy-3-[(Z)-2-phenylethenyl]-4,5-bis(phenylmethoxy)hexanethioate
SMILESCC(C)(C)SC(=O)C[C@](O)(/C=C\c1ccccc1)[C@@H](OCc1ccccc1)[C@@H](CO)OCc1ccccc1
InChIInChI=1S/C32H38O5S/c1-31(2,3)38-29(34)21-32(35,20-19-25-13-7-4-8-14-25)30(37-24-27-17-11-6-12-18-27)28(22-33)36-23-26-15-9-5-10-16-26/h4-20,28,30,33,35H,21-24H2,1-3H3/b20-19-/t28-,30+,32-/m1/s1
InChIKeyYLBVOINWSDSQMC-LLCLVEMXSA-N
XLogP6.04
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.72
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-phenylmethoxypentan-1-ol
CID 123785184
S-tert-butyl (3R,4S)-3-(1-methylsiletan-1-yl)oxy-4-phenylmethoxypentanethioate
CID 102065423
S-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate
CID 13460109
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
(2R,3S)-4,4-dimethyl-3-phenylmethoxyhex-5-ene-1,2-diol
CID 165415763
[(2R)-1-hydroxy-4,4-dimethyl-3-phenylmethoxypentan-2-yl]carbamic acid
CID 67412266
(2S,3S)-3-phenylmethoxybutane-1,2,4-triol
CID 10921802
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
benzyl 4-[1-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-3-oxopropyl]benzoate
CID 23242385
4-O-tert-butyl 1-O-[(2S,3R)-3-phenylmethoxyhex-5-en-2-yl] (2R)-2-methylbutanedioate
CID 157380903
methyl (2S)-3-hydroxy-2-phenylmethoxypropanoate
CID 12965597
tert-butyl N-[(2S,3S)-1-hydroxy-3-phenylmethoxypent-4-en-2-yl]carbamate
CID 130647619

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3S,4S,5R)-3,6-dihydroxy-3-[(Z)-2-phenylethenyl]-4,5-bis(phenylmethoxy)hexanethioate?
The IUPAC name of S-tert-butyl (3S,4S,5R)-3,6-dihydroxy-3-[(Z)-2-phenylethenyl]-4,5-bis(phenylmethoxy)hexanethioate (CID 10792419) is S-tert-butyl (3S,4S,5R)-3,6-dihydroxy-3-[(Z)-2-phenylethenyl]-4,5-bis(phenylmethoxy)hexanethioate.
What is the SMILES notation for S-tert-butyl (3S,4S,5R)-3,6-dihydroxy-3-[(Z)-2-phenylethenyl]-4,5-bis(phenylmethoxy)hexanethioate?
The canonical SMILES for S-tert-butyl (3S,4S,5R)-3,6-dihydroxy-3-[(Z)-2-phenylethenyl]-4,5-bis(phenylmethoxy)hexanethioate is CC(C)(C)SC(=O)C[C@](O)(/C=C\c1ccccc1)[C@@H](OCc1ccccc1)[C@@H](CO)OCc1ccccc1.
What is the InChIKey of S-tert-butyl (3S,4S,5R)-3,6-dihydroxy-3-[(Z)-2-phenylethenyl]-4,5-bis(phenylmethoxy)hexanethioate?
The InChIKey is YLBVOINWSDSQMC-LLCLVEMXSA-N. The full InChI is InChI=1S/C32H38O5S/c1-31(2,3)38-29(34)21-32(35,20-19-25-13-7-4-8-14-25)30(37-24-27-17-11-6-12-18-27)28(22-33)36-23-26-15-9-5-10-16-26/h4-20,28,30,33,35H,21-24H2,1-3H3/b20-19-/t28-,30+,32-/m1/s1.
What are the key properties of S-tert-butyl (3S,4S,5R)-3,6-dihydroxy-3-[(Z)-2-phenylethenyl]-4,5-bis(phenylmethoxy)hexanethioate?
S-tert-butyl (3S,4S,5R)-3,6-dihydroxy-3-[(Z)-2-phenylethenyl]-4,5-bis(phenylmethoxy)hexanethioate has a molecular weight of 534.72 g/mol, XLogP of 6.04, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3S,4S,5R)-3,6-dihydroxy-3-[(Z)-2-phenylethenyl]-4,5-bis(phenylmethoxy)hexanethioate is sourced from PubChem (CID 10792419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).