(2R,4aR,5S,6S,7aS)-5-[(3-cyclopropyl-4-methylphenoxy)methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol

C23H29NO4S — CID 140766119

About (2R,4aR,5S,6S,7aS)-5-[(3-cyclopropyl-4-methylphenoxy)methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol

(2R,4aR,5S,6S,7aS)-5-[(3-cyclopropyl-4-methylphenoxy)methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol (PubChem CID 140766119) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is (2R,4aR,5S,6S,7aS)-5-[(3-cyclopropyl-4-methylphenoxy)methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol.

Molecular Properties

• Compound Name: (2R,4aR,5S,6S,7aS)-5-[(3-cyclopropyl-4-methylphenoxy)methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol
• PubChem CID: 140766119
• Molecular Formula: C23H29NO4S
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.18
• IUPAC Name: (2R,4aR,5S,6S,7aS)-5-[(3-cyclopropyl-4-methylphenoxy)methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol
• SMILES: Cc1ccc(OC[C@@H]2[C@H]3CC[C@H](c4nc(CO)cs4)O[C@H]3C[C@@H]2O)cc1C1CC1
• InChI: InChI=1S/C23H29NO4S/c1-13-2-5-16(8-18(13)14-3-4-14)27-11-19-17-6-7-21(28-22(17)9-20(19)26)23-24-15(10-25)12-29-23/h2,5,8,12,14,17,19-22,25-26H,3-4,6-7,9-11H2,1H3/t17-,19-,20+,21-,22+/m1/s1
• InChIKey: OQQWFZKFZHOFBD-VOFPXKNKSA-N
• XLogP: 4.12
• TPSA: 71.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.56
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,5S,6S,7aS)-5-[(3-cyclopropyl-4-methylphenoxy)methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol?

The IUPAC name of (2R,4aR,5S,6S,7aS)-5-[(3-cyclopropyl-4-methylphenoxy)methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol (CID 140766119) is (2R,4aR,5S,6S,7aS)-5-[(3-cyclopropyl-4-methylphenoxy)methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol.

What is the SMILES notation for (2R,4aR,5S,6S,7aS)-5-[(3-cyclopropyl-4-methylphenoxy)methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol?

The canonical SMILES for (2R,4aR,5S,6S,7aS)-5-[(3-cyclopropyl-4-methylphenoxy)methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol is Cc1ccc(OC[C@@H]2[C@H]3CC[C@H](c4nc(CO)cs4)O[C@H]3C[C@@H]2O)cc1C1CC1.

What is the InChIKey of (2R,4aR,5S,6S,7aS)-5-[(3-cyclopropyl-4-methylphenoxy)methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol?

The InChIKey is OQQWFZKFZHOFBD-VOFPXKNKSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-13-2-5-16(8-18(13)14-3-4-14)27-11-19-17-6-7-21(28-22(17)9-20(19)26)23-24-15(10-25)12-29-23/h2,5,8,12,14,17,19-22,25-26H,3-4,6-7,9-11H2,1H3/t17-,19-,20+,21-,22+/m1/s1.

What are the key properties of (2R,4aR,5S,6S,7aS)-5-[(3-cyclopropyl-4-methylphenoxy)methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol?

(2R,4aR,5S,6S,7aS)-5-[(3-cyclopropyl-4-methylphenoxy)methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol has a molecular weight of 415.56 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,5S,6S,7aS)-5-[(3-cyclopropyl-4-methylphenoxy)methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol is sourced from PubChem (CID 140766119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).