[(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate

C32H30O5S — CID 118336342

IUPAC[(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate
SMILESO=C(O[C@@H]1C(O)S[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H30O5S/c33-31(27-18-16-26(17-19-27)25-14-8-3-9-15-25)37-30-29(36-21-24-12-6-2-7-13-24)28(38-32(30)34)22-35-20-23-10-4-1-5-11-23/h1-19,28-30,32,34H,20-22H2/t28-,29-,30+,32?/m1/s1
InChIKeyCRVYYDLMFZHWPW-FAUXUWCGSA-N
MW526.65 g/mol
LogP6.11
Rot. Bonds10

About [(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate

[(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate (PubChem CID 118336342) has the molecular formula C32H30O5S and a molecular weight of 526.65 g/mol. Its IUPAC name is [(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate
PubChem CID118336342
Molecular FormulaC32H30O5S
Molecular Weight526.65 g/mol
Exact Mass526.18
IUPAC Name[(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate
SMILESO=C(O[C@@H]1C(O)S[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H30O5S/c33-31(27-18-16-26(17-19-27)25-14-8-3-9-15-25)37-30-29(36-21-24-12-6-2-7-13-24)28(38-32(30)34)22-35-20-23-10-4-1-5-11-23/h1-19,28-30,32,34H,20-22H2/t28-,29-,30+,32?/m1/s1
InChIKeyCRVYYDLMFZHWPW-FAUXUWCGSA-N
XLogP6.11
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.65
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate
CID 118336468
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571
[(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
CID 177482281
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
CID 101358027
[(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate
CID 118337918
[(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate
CID 118336344
(3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate
CID 144905734
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11092016
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 102191021

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate?
The IUPAC name of [(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate (CID 118336342) is [(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate.
What is the SMILES notation for [(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate?
The canonical SMILES for [(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate is O=C(O[C@@H]1C(O)S[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate?
The InChIKey is CRVYYDLMFZHWPW-FAUXUWCGSA-N. The full InChI is InChI=1S/C32H30O5S/c33-31(27-18-16-26(17-19-27)25-14-8-3-9-15-25)37-30-29(36-21-24-12-6-2-7-13-24)28(38-32(30)34)22-35-20-23-10-4-1-5-11-23/h1-19,28-30,32,34H,20-22H2/t28-,29-,30+,32?/m1/s1.
What are the key properties of [(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate?
[(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate has a molecular weight of 526.65 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate is sourced from PubChem (CID 118336342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).