(E,3R,6S,7S)-3-hydroxy-6,8-dimethyl-7-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-4-en-1-one

C24H35NO3S2 — CID 11236266

About (E,3R,6S,7S)-3-hydroxy-6,8-dimethyl-7-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-4-en-1-one

(E,3R,6S,7S)-3-hydroxy-6,8-dimethyl-7-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-4-en-1-one (PubChem CID 11236266) has the molecular formula C24H35NO3S2 and a molecular weight of 449.68 g/mol. Its IUPAC name is (E,3R,6S,7S)-3-hydroxy-6,8-dimethyl-7-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-4-en-1-one.

Molecular Properties

• Compound Name: (E,3R,6S,7S)-3-hydroxy-6,8-dimethyl-7-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-4-en-1-one
• PubChem CID: 11236266
• Molecular Formula: C24H35NO3S2
• Molecular Weight: 449.68 g/mol
• Exact Mass: 449.21
• IUPAC Name: (E,3R,6S,7S)-3-hydroxy-6,8-dimethyl-7-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-4-en-1-one
• SMILES: CC(C)[C@H]1CSC(=S)N1C(=O)C[C@@H](O)/C=C/[C@H](C)[C@@H](OCc1ccccc1)C(C)C
• InChI: InChI=1S/C24H35NO3S2/c1-16(2)21-15-30-24(29)25(21)22(27)13-20(26)12-11-18(5)23(17(3)4)28-14-19-9-7-6-8-10-19/h6-12,16-18,20-21,23,26H,13-15H2,1-5H3/b12-11+/t18-,20-,21+,23-/m0/s1
• InChIKey: TYXLHHSZLZUQQR-GGIJCATPSA-N
• XLogP: 5.06
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.68
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,3R,6S,7S)-3-hydroxy-6,8-dimethyl-7-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-4-en-1-one?

The IUPAC name of (E,3R,6S,7S)-3-hydroxy-6,8-dimethyl-7-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-4-en-1-one (CID 11236266) is (E,3R,6S,7S)-3-hydroxy-6,8-dimethyl-7-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-4-en-1-one.

What is the SMILES notation for (E,3R,6S,7S)-3-hydroxy-6,8-dimethyl-7-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-4-en-1-one?

The canonical SMILES for (E,3R,6S,7S)-3-hydroxy-6,8-dimethyl-7-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-4-en-1-one is CC(C)[C@H]1CSC(=S)N1C(=O)C[C@@H](O)/C=C/[C@H](C)[C@@H](OCc1ccccc1)C(C)C.

What is the InChIKey of (E,3R,6S,7S)-3-hydroxy-6,8-dimethyl-7-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-4-en-1-one?

The InChIKey is TYXLHHSZLZUQQR-GGIJCATPSA-N. The full InChI is InChI=1S/C24H35NO3S2/c1-16(2)21-15-30-24(29)25(21)22(27)13-20(26)12-11-18(5)23(17(3)4)28-14-19-9-7-6-8-10-19/h6-12,16-18,20-21,23,26H,13-15H2,1-5H3/b12-11+/t18-,20-,21+,23-/m0/s1.

What are the key properties of (E,3R,6S,7S)-3-hydroxy-6,8-dimethyl-7-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-4-en-1-one?

(E,3R,6S,7S)-3-hydroxy-6,8-dimethyl-7-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-4-en-1-one has a molecular weight of 449.68 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,6S,7S)-3-hydroxy-6,8-dimethyl-7-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-4-en-1-one is sourced from PubChem (CID 11236266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).