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

C28H34O5S — CID 91525603

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

(5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one (PubChem CID 91525603) has the molecular formula C28H34O5S and a molecular weight of 482.64 g/mol. Its IUPAC name is (5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one.

Molecular Properties

• Compound Name: (5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one
• PubChem CID: 91525603
• Molecular Formula: C28H34O5S
• Molecular Weight: 482.64 g/mol
• Exact Mass: 482.21
• IUPAC Name: (5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one
• SMILES: C=C(C)[C@]1(O)CCC2C3CC=C4CC(=O)CCC4=C3[C@@H](c3ccc(S(C)(=O)=O)cc3)OC[C@@]21C
• InChI: InChI=1S/C28H34O5S/c1-17(2)28(30)14-13-24-23-11-7-19-15-20(29)8-12-22(19)25(23)26(33-16-27(24,28)3)18-5-9-21(10-6-18)34(4,31)32/h5-7,9-10,23-24,26,30H,1,8,11-16H2,2-4H3/t23?,24?,26-,27+,28-/m1/s1
• InChIKey: NPZPENXDPFLONZ-SAFHUKBZSA-N
• XLogP: 4.88
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.64
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one (CID 91525603) is (5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one.

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

The canonical SMILES for (5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one is C=C(C)[C@]1(O)CCC2C3CC=C4CC(=O)CCC4=C3[C@@H](c3ccc(S(C)(=O)=O)cc3)OC[C@@]21C.

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

The InChIKey is NPZPENXDPFLONZ-SAFHUKBZSA-N. The full InChI is InChI=1S/C28H34O5S/c1-17(2)28(30)14-13-24-23-11-7-19-15-20(29)8-12-22(19)25(23)26(33-16-27(24,28)3)18-5-9-21(10-6-18)34(4,31)32/h5-7,9-10,23-24,26,30H,1,8,11-16H2,2-4H3/t23?,24?,26-,27+,28-/m1/s1.

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

(5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one has a molecular weight of 482.64 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one is sourced from PubChem (CID 91525603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).