5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one

C28H34O3S — CID 56677639

About 5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one

5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (PubChem CID 56677639) has the molecular formula C28H34O3S and a molecular weight of 450.64 g/mol. Its IUPAC name is 5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one.

Molecular Properties

• Compound Name: 5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
• PubChem CID: 56677639
• Molecular Formula: C28H34O3S
• Molecular Weight: 450.64 g/mol
• Exact Mass: 450.22
• IUPAC Name: 5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
• SMILES: C=C(C)C1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(SC)cc3)OCC21C
• InChI: InChI=1S/C28H34O3S/c1-17(2)28(30)14-13-24-23-11-7-19-15-20(29)8-12-22(19)25(23)26(31-16-27(24,28)3)18-5-9-21(32-4)10-6-18/h5-6,9-10,15,23-24,26,30H,1,7-8,11-14,16H2,2-4H3
• InChIKey: RXVVCKDZPLPROM-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.64
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?

The IUPAC name of 5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (CID 56677639) is 5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one.

What is the SMILES notation for 5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?

The canonical SMILES for 5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one is C=C(C)C1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(SC)cc3)OCC21C.

What is the InChIKey of 5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?

The InChIKey is RXVVCKDZPLPROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O3S/c1-17(2)28(30)14-13-24-23-11-7-19-15-20(29)8-12-22(19)25(23)26(31-16-27(24,28)3)18-5-9-21(32-4)10-6-18/h5-6,9-10,15,23-24,26,30H,1,7-8,11-14,16H2,2-4H3.

What are the key properties of 5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?

5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one has a molecular weight of 450.64 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one is sourced from PubChem (CID 56677639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).