[(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate

C34H28O6S — CID 118337918

IUPAC[(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate
SMILESO=C(OC[C@H]1SC(O)[C@@H](OCc2ccccc2)[C@H]1OC(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIInChI=1S/C34H28O6S/c35-32(27-16-14-23-10-4-6-12-25(23)18-27)39-21-29-30(31(34(37)41-29)38-20-22-8-2-1-3-9-22)40-33(36)28-17-15-24-11-5-7-13-26(24)19-28/h1-19,29-31,34,37H,20-21H2/t29-,30+,31+,34?/m1/s1
InChIKeyDLFKNMHAQUKMCX-URRMTHMGSA-N
MW564.66 g/mol
LogP6.39
Rot. Bonds8

About [(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate

[(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate (PubChem CID 118337918) has the molecular formula C34H28O6S and a molecular weight of 564.66 g/mol. Its IUPAC name is [(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate
PubChem CID118337918
Molecular FormulaC34H28O6S
Molecular Weight564.66 g/mol
Exact Mass564.16
IUPAC Name[(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate
SMILESO=C(OC[C@H]1SC(O)[C@@H](OCc2ccccc2)[C@H]1OC(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIInChI=1S/C34H28O6S/c35-32(27-16-14-23-10-4-6-12-25(23)18-27)39-21-29-30(31(34(37)41-29)38-20-22-8-2-1-3-9-22)40-33(36)28-17-15-24-11-5-7-13-26(24)19-28/h1-19,29-31,34,37H,20-21H2/t29-,30+,31+,34?/m1/s1
InChIKeyDLFKNMHAQUKMCX-URRMTHMGSA-N
XLogP6.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3S,4S)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
CID 118337889
(3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate
CID 144905734
[(2S,3S,4S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate;[(2S,3S,4S)-3,4-dibenzoyloxy-5-hydroxythiolan-2-yl]methyl benzoate;[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate
CID 159754149
[(3S,4S,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] naphthalene-2-carboxylate
CID 118336344
[(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3S,4S,5R)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
CID 161132341
[(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate
CID 118336342
[(2R,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
CID 155417516
[(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate
CID 118108788
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
[(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-chlorobenzoyl)oxy]thiolan-2-yl]methyl 4-chlorobenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-bis(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 159050052

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate?
The IUPAC name of [(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate (CID 118337918) is [(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate.
What is the SMILES notation for [(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate?
The canonical SMILES for [(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate is O=C(OC[C@H]1SC(O)[C@@H](OCc2ccccc2)[C@H]1OC(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1.
What is the InChIKey of [(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate?
The InChIKey is DLFKNMHAQUKMCX-URRMTHMGSA-N. The full InChI is InChI=1S/C34H28O6S/c35-32(27-16-14-23-10-4-6-12-25(23)18-27)39-21-29-30(31(34(37)41-29)38-20-22-8-2-1-3-9-22)40-33(36)28-17-15-24-11-5-7-13-26(24)19-28/h1-19,29-31,34,37H,20-21H2/t29-,30+,31+,34?/m1/s1.
What are the key properties of [(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate?
[(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate has a molecular weight of 564.66 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate is sourced from PubChem (CID 118337918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).