(4S,5S,7S,9R,10S,11E,13E,15S,16R)-16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione

C21H34O5 — CID 162889919

IUPAC(4S,5S,7S,9R,10S,11E,13E,15S,16R)-16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
SMILESCC[C@H]1OC(=O)C[C@H](O)[C@H](C)C(=O)[C@@H](C)C[C@@H](C)[C@H](O)/C=C/C=C/[C@@H]1C
InChIInChI=1S/C21H34O5/c1-6-19-13(2)9-7-8-10-17(22)14(3)11-15(4)21(25)16(5)18(23)12-20(24)26-19/h7-10,13-19,22-23H,6,11-12H2,1-5H3/b9-7+,10-8+/t13-,14+,15-,16-,17+,18-,19+/m0/s1
InChIKeyFREPAPPMSLOSTN-XSRVFPJRSA-N
MW366.50 g/mol
LogP3.05
Rot. Bonds1

About (4S,5S,7S,9R,10S,11E,13E,15S,16R)-16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione

(4S,5S,7S,9R,10S,11E,13E,15S,16R)-16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione (PubChem CID 162889919) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is (4S,5S,7S,9R,10S,11E,13E,15S,16R)-16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,5S,7S,9R,10S,11E,13E,15S,16R)-16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
PubChem CID162889919
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name(4S,5S,7S,9R,10S,11E,13E,15S,16R)-16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
SMILESCC[C@H]1OC(=O)C[C@H](O)[C@H](C)C(=O)[C@@H](C)C[C@@H](C)[C@H](O)/C=C/C=C/[C@@H]1C
InChIInChI=1S/C21H34O5/c1-6-19-13(2)9-7-8-10-17(22)14(3)11-15(4)21(25)16(5)18(23)12-20(24)26-19/h7-10,13-19,22-23H,6,11-12H2,1-5H3/b9-7+,10-8+/t13-,14+,15-,16-,17+,18-,19+/m0/s1
InChIKeyFREPAPPMSLOSTN-XSRVFPJRSA-N
XLogP3.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,5S,7S,9R,10S,11E,13E,15S,16R)-16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,7S,9R,10S,11E,13E,15S,16R)-16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione?
The IUPAC name of (4S,5S,7S,9R,10S,11E,13E,15S,16R)-16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione (CID 162889919) is (4S,5S,7S,9R,10S,11E,13E,15S,16R)-16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione.
What is the SMILES notation for (4S,5S,7S,9R,10S,11E,13E,15S,16R)-16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione?
The canonical SMILES for (4S,5S,7S,9R,10S,11E,13E,15S,16R)-16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione is CC[C@H]1OC(=O)C[C@H](O)[C@H](C)C(=O)[C@@H](C)C[C@@H](C)[C@H](O)/C=C/C=C/[C@@H]1C.
What is the InChIKey of (4S,5S,7S,9R,10S,11E,13E,15S,16R)-16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione?
The InChIKey is FREPAPPMSLOSTN-XSRVFPJRSA-N. The full InChI is InChI=1S/C21H34O5/c1-6-19-13(2)9-7-8-10-17(22)14(3)11-15(4)21(25)16(5)18(23)12-20(24)26-19/h7-10,13-19,22-23H,6,11-12H2,1-5H3/b9-7+,10-8+/t13-,14+,15-,16-,17+,18-,19+/m0/s1.
What are the key properties of (4S,5S,7S,9R,10S,11E,13E,15S,16R)-16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione?
(4S,5S,7S,9R,10S,11E,13E,15S,16R)-16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione has a molecular weight of 366.50 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,7S,9R,10S,11E,13E,15S,16R)-16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione is sourced from PubChem (CID 162889919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).