O-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-[2-methyl-2-(oxiran-2-yl)propyl]carbamothioate

C28H41NO3S — CID 155748609

About O-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-[2-methyl-2-(oxiran-2-yl)propyl]carbamothioate

O-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-[2-methyl-2-(oxiran-2-yl)propyl]carbamothioate (PubChem CID 155748609) has the molecular formula C28H41NO3S and a molecular weight of 471.71 g/mol. Its IUPAC name is O-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-[2-methyl-2-(oxiran-2-yl)propyl]carbamothioate.

Molecular Properties

• Compound Name: O-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-[2-methyl-2-(oxiran-2-yl)propyl]carbamothioate
• PubChem CID: 155748609
• Molecular Formula: C28H41NO3S
• Molecular Weight: 471.71 g/mol
• Exact Mass: 471.28
• IUPAC Name: O-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-[2-methyl-2-(oxiran-2-yl)propyl]carbamothioate
• SMILES: C=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OC(=S)NCC(C)(C)C1CO1
• InChI: InChI=1S/C28H41NO3S/c1-7-8-9-10-20-14-23(30)26(22-13-19(4)11-12-21(22)18(2)3)24(15-20)32-27(33)29-17-28(5,6)25-16-31-25/h13-15,21-22,25,30H,2,7-12,16-17H2,1,3-6H3,(H,29,33)/t21-,22?,25?/m0/s1
• InChIKey: XFQKRLVOFGFNQV-LBXYRFPKSA-N
• XLogP: 6.82
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.71
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-[2-methyl-2-(oxiran-2-yl)propyl]carbamothioate?

The IUPAC name of O-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-[2-methyl-2-(oxiran-2-yl)propyl]carbamothioate (CID 155748609) is O-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-[2-methyl-2-(oxiran-2-yl)propyl]carbamothioate.

What is the SMILES notation for O-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-[2-methyl-2-(oxiran-2-yl)propyl]carbamothioate?

The canonical SMILES for O-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-[2-methyl-2-(oxiran-2-yl)propyl]carbamothioate is C=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OC(=S)NCC(C)(C)C1CO1.

What is the InChIKey of O-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-[2-methyl-2-(oxiran-2-yl)propyl]carbamothioate?

The InChIKey is XFQKRLVOFGFNQV-LBXYRFPKSA-N. The full InChI is InChI=1S/C28H41NO3S/c1-7-8-9-10-20-14-23(30)26(22-13-19(4)11-12-21(22)18(2)3)24(15-20)32-27(33)29-17-28(5,6)25-16-31-25/h13-15,21-22,25,30H,2,7-12,16-17H2,1,3-6H3,(H,29,33)/t21-,22?,25?/m0/s1.

What are the key properties of O-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-[2-methyl-2-(oxiran-2-yl)propyl]carbamothioate?

O-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-[2-methyl-2-(oxiran-2-yl)propyl]carbamothioate has a molecular weight of 471.71 g/mol, XLogP of 6.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for O-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-[2-methyl-2-(oxiran-2-yl)propyl]carbamothioate is sourced from PubChem (CID 155748609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).