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

C21H32O5 — CID 15038536

IUPAC(4S,5S,7S,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6,10-trione
SMILESCC[C@H]1OC(=O)C[C@H](O)[C@H](C)C(=O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1C
InChIInChI=1S/C21H32O5/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/h7-10,13-16,18-19,23H,6,11-12H2,1-5H3/b9-7+,10-8+/t13-,14+,15-,16-,18-,19+/m0/s1
InChIKeyVQMQSHWECMHQGS-RNROEISNSA-N
MW364.48 g/mol
LogP3.26
Rot. Bonds1

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

(4S,5S,7S,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6,10-trione (PubChem CID 15038536) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (4S,5S,7S,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6,10-trione.

Molecular Properties

Compound Name(4S,5S,7S,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6,10-trione
PubChem CID15038536
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(4S,5S,7S,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6,10-trione
SMILESCC[C@H]1OC(=O)C[C@H](O)[C@H](C)C(=O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1C
InChIInChI=1S/C21H32O5/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/h7-10,13-16,18-19,23H,6,11-12H2,1-5H3/b9-7+,10-8+/t13-,14+,15-,16-,18-,19+/m0/s1
InChIKeyVQMQSHWECMHQGS-RNROEISNSA-N
XLogP3.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,7S,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6,10-trione?
The IUPAC name of (4S,5S,7S,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6,10-trione (CID 15038536) is (4S,5S,7S,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6,10-trione.
What is the SMILES notation for (4S,5S,7S,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6,10-trione?
The canonical SMILES for (4S,5S,7S,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6,10-trione is CC[C@H]1OC(=O)C[C@H](O)[C@H](C)C(=O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1C.
What is the InChIKey of (4S,5S,7S,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6,10-trione?
The InChIKey is VQMQSHWECMHQGS-RNROEISNSA-N. The full InChI is InChI=1S/C21H32O5/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/h7-10,13-16,18-19,23H,6,11-12H2,1-5H3/b9-7+,10-8+/t13-,14+,15-,16-,18-,19+/m0/s1.
What are the key properties of (4S,5S,7S,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6,10-trione?
(4S,5S,7S,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6,10-trione has a molecular weight of 364.48 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,7S,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6,10-trione is sourced from PubChem (CID 15038536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).