(2R,3R,4R,5R,6S)-3-fluoro-2-methyl-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxane

C27H29FO3S — CID 137498532

IUPAC(2R,3R,4R,5R,6S)-3-fluoro-2-methyl-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxane
SMILESCc1ccc(S[C@@H]2O[C@H](C)[C@@H](F)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C27H29FO3S/c1-19-13-15-23(16-14-19)32-27-26(30-18-22-11-7-4-8-12-22)25(24(28)20(2)31-27)29-17-21-9-5-3-6-10-21/h3-16,20,24-27H,17-18H2,1-2H3/t20-,24-,25+,26-,27+/m1/s1
InChIKeyFZKCBFRMOUQMIT-RVTLOELMSA-N
MW452.59 g/mol
LogP6.34
Rot. Bonds8

About (2R,3R,4R,5R,6S)-3-fluoro-2-methyl-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxane

(2R,3R,4R,5R,6S)-3-fluoro-2-methyl-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxane (PubChem CID 137498532) has the molecular formula C27H29FO3S and a molecular weight of 452.59 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-3-fluoro-2-methyl-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-3-fluoro-2-methyl-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxane
PubChem CID137498532
Molecular FormulaC27H29FO3S
Molecular Weight452.59 g/mol
Exact Mass452.18
IUPAC Name(2R,3R,4R,5R,6S)-3-fluoro-2-methyl-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxane
SMILESCc1ccc(S[C@@H]2O[C@H](C)[C@@H](F)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C27H29FO3S/c1-19-13-15-23(16-14-19)32-27-26(30-18-22-11-7-4-8-12-22)25(24(28)20(2)31-27)29-17-21-9-5-3-6-10-21/h3-16,20,24-27H,17-18H2,1-2H3/t20-,24-,25+,26-,27+/m1/s1
InChIKeyFZKCBFRMOUQMIT-RVTLOELMSA-N
XLogP6.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-3-fluoro-2-methyl-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxane?
The IUPAC name of (2R,3R,4R,5R,6S)-3-fluoro-2-methyl-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxane (CID 137498532) is (2R,3R,4R,5R,6S)-3-fluoro-2-methyl-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxane.
What is the SMILES notation for (2R,3R,4R,5R,6S)-3-fluoro-2-methyl-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxane?
The canonical SMILES for (2R,3R,4R,5R,6S)-3-fluoro-2-methyl-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxane is Cc1ccc(S[C@@H]2O[C@H](C)[C@@H](F)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (2R,3R,4R,5R,6S)-3-fluoro-2-methyl-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxane?
The InChIKey is FZKCBFRMOUQMIT-RVTLOELMSA-N. The full InChI is InChI=1S/C27H29FO3S/c1-19-13-15-23(16-14-19)32-27-26(30-18-22-11-7-4-8-12-22)25(24(28)20(2)31-27)29-17-21-9-5-3-6-10-21/h3-16,20,24-27H,17-18H2,1-2H3/t20-,24-,25+,26-,27+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-3-fluoro-2-methyl-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxane?
(2R,3R,4R,5R,6S)-3-fluoro-2-methyl-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxane has a molecular weight of 452.59 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-3-fluoro-2-methyl-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxane is sourced from PubChem (CID 137498532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).