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

C28H34O5S — CID 56678132

IUPAC5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
SMILESC=C(C)C1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(S(C)(=O)=O)cc3)OCC21C
InChIInChI=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/h5-6,9-10,15,23-24,26,30H,1,7-8,11-14,16H2,2-4H3
InChIKeyRPHZKNSCEWZAMO-UHFFFAOYSA-N
MW482.64 g/mol
LogP4.88
Rot. Bonds3

About 5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-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-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (PubChem CID 56678132) has the molecular formula C28H34O5S and a molecular weight of 482.64 g/mol. Its IUPAC name is 5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one.

Molecular Properties

Compound Name5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
PubChem CID56678132
Molecular FormulaC28H34O5S
Molecular Weight482.64 g/mol
Exact Mass482.21
IUPAC Name5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
SMILESC=C(C)C1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(S(C)(=O)=O)cc3)OCC21C
InChIInChI=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/h5-6,9-10,15,23-24,26,30H,1,7-8,11-14,16H2,2-4H3
InChIKeyRPHZKNSCEWZAMO-UHFFFAOYSA-N
XLogP4.88
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-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-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (CID 56678132) is 5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-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-methylsulfonylphenyl)-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-methylsulfonylphenyl)-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(S(C)(=O)=O)cc3)OCC21C.
What is the InChIKey of 5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The InChIKey is RPHZKNSCEWZAMO-UHFFFAOYSA-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/h5-6,9-10,15,23-24,26,30H,1,7-8,11-14,16H2,2-4H3.
What are the key properties of 5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-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-methylsulfonylphenyl)-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 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 5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-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 56678132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).