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

C28H32O4S — CID 58952647

IUPAC(5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-2-enoyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
SMILESC=CC(=O)[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(SC)cc3)OC[C@@]21C
InChIInChI=1S/C28H32O4S/c1-4-24(30)28(31)14-13-23-22-11-7-18-15-19(29)8-12-21(18)25(22)26(32-16-27(23,28)2)17-5-9-20(33-3)10-6-17/h4-6,9-10,15,22-23,26,31H,1,7-8,11-14,16H2,2-3H3/t22?,23?,26-,27+,28-/m1/s1
InChIKeyXWCOTJXDGZWCHZ-XYWHMWSZSA-N
MW464.63 g/mol
LogP5.38
Rot. Bonds4

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

(5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-2-enoyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (PubChem CID 58952647) has the molecular formula C28H32O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-2-enoyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one.

Molecular Properties

Compound Name(5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-2-enoyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
PubChem CID58952647
Molecular FormulaC28H32O4S
Molecular Weight464.63 g/mol
Exact Mass464.20
IUPAC Name(5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-2-enoyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
SMILESC=CC(=O)[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(SC)cc3)OC[C@@]21C
InChIInChI=1S/C28H32O4S/c1-4-24(30)28(31)14-13-23-22-11-7-18-15-19(29)8-12-21(18)25(22)26(32-16-27(23,28)2)17-5-9-20(33-3)10-6-17/h4-6,9-10,15,22-23,26,31H,1,7-8,11-14,16H2,2-3H3/t22?,23?,26-,27+,28-/m1/s1
InChIKeyXWCOTJXDGZWCHZ-XYWHMWSZSA-N
XLogP5.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-2-enoyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The IUPAC name of (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-2-enoyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (CID 58952647) is (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-2-enoyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one.
What is the SMILES notation for (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-2-enoyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The canonical SMILES for (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-2-enoyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one is C=CC(=O)[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(SC)cc3)OC[C@@]21C.
What is the InChIKey of (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-2-enoyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The InChIKey is XWCOTJXDGZWCHZ-XYWHMWSZSA-N. The full InChI is InChI=1S/C28H32O4S/c1-4-24(30)28(31)14-13-23-22-11-7-18-15-19(29)8-12-21(18)25(22)26(32-16-27(23,28)2)17-5-9-20(33-3)10-6-17/h4-6,9-10,15,22-23,26,31H,1,7-8,11-14,16H2,2-3H3/t22?,23?,26-,27+,28-/m1/s1.
What are the key properties of (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-2-enoyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
(5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-2-enoyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one has a molecular weight of 464.63 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfanylphenyl)-5-prop-2-enoyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one is sourced from PubChem (CID 58952647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).