[(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate

C31H30O5S — CID 118336344

IUPAC[(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate
SMILESCOC1S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H30O5S/c1-33-31-29(36-30(32)26-17-16-24-14-8-9-15-25(24)18-26)28(35-20-23-12-6-3-7-13-23)27(37-31)21-34-19-22-10-4-2-5-11-22/h2-18,27-29,31H,19-21H2,1H3/t27-,28-,29+,31?/m1/s1
InChIKeyLLEMDWFCKFTWNY-FFKKTCOSSA-N
MW514.64 g/mol
LogP6.26
Rot. Bonds10

About [(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate

[(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate (PubChem CID 118336344) has the molecular formula C31H30O5S and a molecular weight of 514.64 g/mol. Its IUPAC name is [(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate
PubChem CID118336344
Molecular FormulaC31H30O5S
Molecular Weight514.64 g/mol
Exact Mass514.18
IUPAC Name[(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate
SMILESCOC1S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H30O5S/c1-33-31-29(36-30(32)26-17-16-24-14-8-9-15-25(24)18-26)28(35-20-23-12-6-3-7-13-23)27(37-31)21-34-19-22-10-4-2-5-11-22/h2-18,27-29,31H,19-21H2,1H3/t27-,28-,29+,31?/m1/s1
InChIKeyLLEMDWFCKFTWNY-FFKKTCOSSA-N
XLogP6.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate with MolForge

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Related Compounds

[(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate
CID 118336468
[(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate
CID 118337918
[(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
[(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate
CID 118336342
[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 171035865
[(2R,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
CID 155417516
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571
[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
CID 10101963
[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 171122808
[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]oxan-3-yl] 4-methoxybenzoate
CID 11446091
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
CID 101437062

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate?
The IUPAC name of [(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate (CID 118336344) is [(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate?
The canonical SMILES for [(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate is COC1S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccc2ccccc2c1.
What is the InChIKey of [(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate?
The InChIKey is LLEMDWFCKFTWNY-FFKKTCOSSA-N. The full InChI is InChI=1S/C31H30O5S/c1-33-31-29(36-30(32)26-17-16-24-14-8-9-15-25(24)18-26)28(35-20-23-12-6-3-7-13-23)27(37-31)21-34-19-22-10-4-2-5-11-22/h2-18,27-29,31H,19-21H2,1H3/t27-,28-,29+,31?/m1/s1.
What are the key properties of [(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate?
[(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate has a molecular weight of 514.64 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 118336344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).