(2R,3S,4S,5R)-2-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trimethyloxane

C28H33FOS — CID 58224010

IUPAC(2R,3S,4S,5R)-2-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trimethyloxane
SMILESCC[C@H]1OC(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C28H33FOS/c1-6-26-19(4)18(3)20(5)28(30-26)22-8-7-17(2)23(15-22)16-25-13-14-27(31-25)21-9-11-24(29)12-10-21/h7-15,18-20,26,28H,6,16H2,1-5H3/t18-,19-,20?,26+,28?/m0/s1
InChIKeyDTYUXWFEZFMGBO-JWDQVDOTSA-N
MW436.64 g/mol
LogP8.21
Rot. Bonds5

About (2R,3S,4S,5R)-2-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trimethyloxane

(2R,3S,4S,5R)-2-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trimethyloxane (PubChem CID 58224010) has the molecular formula C28H33FOS and a molecular weight of 436.64 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trimethyloxane.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trimethyloxane
PubChem CID58224010
Molecular FormulaC28H33FOS
Molecular Weight436.64 g/mol
Exact Mass436.22
IUPAC Name(2R,3S,4S,5R)-2-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trimethyloxane
SMILESCC[C@H]1OC(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C28H33FOS/c1-6-26-19(4)18(3)20(5)28(30-26)22-8-7-17(2)23(15-22)16-25-13-14-27(31-25)21-9-11-24(29)12-10-21/h7-15,18-20,26,28H,6,16H2,1-5H3/t18-,19-,20?,26+,28?/m0/s1
InChIKeyDTYUXWFEZFMGBO-JWDQVDOTSA-N
XLogP8.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R,5R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169435610
(2S,3S,4S,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124604763
(2S,3R,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70971378
(2S,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66576978
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 77158882
(2R,3S,4S,5R,6R)-2-ethyl-3,4,5-trimethyl-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane
CID 59073453
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol
CID 118458003
5-[5-[[2-chloro-5-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine
CID 58224009
2-[(2S,3S,4R,5R,6R)-3,5-bis(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-yl]acetate
CID 163202579
[(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 154630281
(2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol
CID 144753931
(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxolane-3,4-diol
CID 169439403

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trimethyloxane?
The IUPAC name of (2R,3S,4S,5R)-2-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trimethyloxane (CID 58224010) is (2R,3S,4S,5R)-2-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trimethyloxane.
What is the SMILES notation for (2R,3S,4S,5R)-2-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trimethyloxane?
The canonical SMILES for (2R,3S,4S,5R)-2-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trimethyloxane is CC[C@H]1OC(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)C(C)[C@@H](C)[C@@H]1C.
What is the InChIKey of (2R,3S,4S,5R)-2-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trimethyloxane?
The InChIKey is DTYUXWFEZFMGBO-JWDQVDOTSA-N. The full InChI is InChI=1S/C28H33FOS/c1-6-26-19(4)18(3)20(5)28(30-26)22-8-7-17(2)23(15-22)16-25-13-14-27(31-25)21-9-11-24(29)12-10-21/h7-15,18-20,26,28H,6,16H2,1-5H3/t18-,19-,20?,26+,28?/m0/s1.
What are the key properties of (2R,3S,4S,5R)-2-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trimethyloxane?
(2R,3S,4S,5R)-2-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trimethyloxane has a molecular weight of 436.64 g/mol, XLogP of 8.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trimethyloxane is sourced from PubChem (CID 58224010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).