(2R,4aR,5S,6S,7aS)-5-[[4-ethyl-3-(methylamino)phenoxy]methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-6-ol

C23H32N2O4S — CID 118352298

IUPAC(2R,4aR,5S,6S,7aS)-5-[[4-ethyl-3-(methylamino)phenoxy]methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-6-ol
SMILESCCc1ccc(OC[C@@H]2[C@H]3CC[C@](C)(c4nc(CO)cs4)O[C@H]3C[C@@H]2O)cc1NC
InChIInChI=1S/C23H32N2O4S/c1-4-14-5-6-16(9-19(14)24-3)28-12-18-17-7-8-23(2,29-21(17)10-20(18)27)22-25-15(11-26)13-30-22/h5-6,9,13,17-18,20-21,24,26-27H,4,7-8,10-12H2,1-3H3/t17-,18-,20+,21+,23-/m1/s1
InChIKeyPZFNZZBRRPXEIA-GHJIKITLSA-N
MW432.59 g/mol
LogP3.71
Rot. Bonds7

About (2R,4aR,5S,6S,7aS)-5-[[4-ethyl-3-(methylamino)phenoxy]methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-6-ol

(2R,4aR,5S,6S,7aS)-5-[[4-ethyl-3-(methylamino)phenoxy]methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-6-ol (PubChem CID 118352298) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is (2R,4aR,5S,6S,7aS)-5-[[4-ethyl-3-(methylamino)phenoxy]methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-6-ol.

Molecular Properties

Compound Name(2R,4aR,5S,6S,7aS)-5-[[4-ethyl-3-(methylamino)phenoxy]methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-6-ol
PubChem CID118352298
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Name(2R,4aR,5S,6S,7aS)-5-[[4-ethyl-3-(methylamino)phenoxy]methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-6-ol
SMILESCCc1ccc(OC[C@@H]2[C@H]3CC[C@](C)(c4nc(CO)cs4)O[C@H]3C[C@@H]2O)cc1NC
InChIInChI=1S/C23H32N2O4S/c1-4-14-5-6-16(9-19(14)24-3)28-12-18-17-7-8-23(2,29-21(17)10-20(18)27)22-25-15(11-26)13-30-22/h5-6,9,13,17-18,20-21,24,26-27H,4,7-8,10-12H2,1-3H3/t17-,18-,20+,21+,23-/m1/s1
InChIKeyPZFNZZBRRPXEIA-GHJIKITLSA-N
XLogP3.71
TPSA83.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,4aR,5S,6S,7aS)-5-[[4-ethyl-3-(methylamino)phenoxy]methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,5S,6S,7aS)-5-[[4-ethyl-3-(methylamino)phenoxy]methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-6-ol?
The IUPAC name of (2R,4aR,5S,6S,7aS)-5-[[4-ethyl-3-(methylamino)phenoxy]methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-6-ol (CID 118352298) is (2R,4aR,5S,6S,7aS)-5-[[4-ethyl-3-(methylamino)phenoxy]methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-6-ol.
What is the SMILES notation for (2R,4aR,5S,6S,7aS)-5-[[4-ethyl-3-(methylamino)phenoxy]methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-6-ol?
The canonical SMILES for (2R,4aR,5S,6S,7aS)-5-[[4-ethyl-3-(methylamino)phenoxy]methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-6-ol is CCc1ccc(OC[C@@H]2[C@H]3CC[C@](C)(c4nc(CO)cs4)O[C@H]3C[C@@H]2O)cc1NC.
What is the InChIKey of (2R,4aR,5S,6S,7aS)-5-[[4-ethyl-3-(methylamino)phenoxy]methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-6-ol?
The InChIKey is PZFNZZBRRPXEIA-GHJIKITLSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-4-14-5-6-16(9-19(14)24-3)28-12-18-17-7-8-23(2,29-21(17)10-20(18)27)22-25-15(11-26)13-30-22/h5-6,9,13,17-18,20-21,24,26-27H,4,7-8,10-12H2,1-3H3/t17-,18-,20+,21+,23-/m1/s1.
What are the key properties of (2R,4aR,5S,6S,7aS)-5-[[4-ethyl-3-(methylamino)phenoxy]methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-6-ol?
(2R,4aR,5S,6S,7aS)-5-[[4-ethyl-3-(methylamino)phenoxy]methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-6-ol has a molecular weight of 432.59 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,5S,6S,7aS)-5-[[4-ethyl-3-(methylamino)phenoxy]methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-6-ol is sourced from PubChem (CID 118352298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).