(3E,8S,11E,13R,16S)-13-hydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione

C20H26O8 — CID 162871309

IUPAC(3E,8S,11E,13R,16S)-13-hydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione
SMILESCC(=O)C[C@@H]1CCC(=O)/C=C/C(=O)O[C@H](CC(C)=O)CC[C@@H](O)/C=C/C(=O)O1
InChIInChI=1S/C20H26O8/c1-13(21)11-17-7-3-15(23)6-10-20(26)28-18(12-14(2)22)8-4-16(24)5-9-19(25)27-17/h5-6,9-10,15,17-18,23H,3-4,7-8,11-12H2,1-2H3/b9-5+,10-6+/t15-,17+,18+/m1/s1
InChIKeyRZNNTWWUVJVWLL-KXDWHJOPSA-N
MW394.42 g/mol
LogP1.38
Rot. Bonds4

About (3E,8S,11E,13R,16S)-13-hydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione

(3E,8S,11E,13R,16S)-13-hydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione (PubChem CID 162871309) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is (3E,8S,11E,13R,16S)-13-hydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione.

Molecular Properties

Compound Name(3E,8S,11E,13R,16S)-13-hydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione
PubChem CID162871309
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name(3E,8S,11E,13R,16S)-13-hydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione
SMILESCC(=O)C[C@@H]1CCC(=O)/C=C/C(=O)O[C@H](CC(C)=O)CC[C@@H](O)/C=C/C(=O)O1
InChIInChI=1S/C20H26O8/c1-13(21)11-17-7-3-15(23)6-10-20(26)28-18(12-14(2)22)8-4-16(24)5-9-19(25)27-17/h5-6,9-10,15,17-18,23H,3-4,7-8,11-12H2,1-2H3/b9-5+,10-6+/t15-,17+,18+/m1/s1
InChIKeyRZNNTWWUVJVWLL-KXDWHJOPSA-N
XLogP1.38
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3E,8S,11E,16S)-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone
CID 11101249
(3Z,5S,8R,11Z,13S,16R)-5,13-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
CID 24871236
(8S)-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadecane-2,5,10,13-tetrone
CID 177497235
9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
CID 91484889
(3E,5R,6R,9E,11R,14R)-5,11-dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 42644295
(3E,5S,6R,9E,11R,14R)-5,11-dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 10469094
(3Z,5R,8R,11Z,14S,16R)-5,14-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
CID 163012822
2-(4-oxopentyl)-2,3-dihydropyran-6-one
CID 85185627
(2R,5R,6E,8Z)-5-hydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one
CID 131749935
(2R,5R,6Z,8Z)-5-hydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one
CID 140681812
[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 101050885
(3E,5S,8S,11E,16S)-5,8-dihydroxy-16-methyl-1-oxacyclohexadeca-3,11-dien-2-one
CID 176812223

Frequently Asked Questions

What is the IUPAC name of (3E,8S,11E,13R,16S)-13-hydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione?
The IUPAC name of (3E,8S,11E,13R,16S)-13-hydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione (CID 162871309) is (3E,8S,11E,13R,16S)-13-hydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione.
What is the SMILES notation for (3E,8S,11E,13R,16S)-13-hydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione?
The canonical SMILES for (3E,8S,11E,13R,16S)-13-hydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione is CC(=O)C[C@@H]1CCC(=O)/C=C/C(=O)O[C@H](CC(C)=O)CC[C@@H](O)/C=C/C(=O)O1.
What is the InChIKey of (3E,8S,11E,13R,16S)-13-hydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione?
The InChIKey is RZNNTWWUVJVWLL-KXDWHJOPSA-N. The full InChI is InChI=1S/C20H26O8/c1-13(21)11-17-7-3-15(23)6-10-20(26)28-18(12-14(2)22)8-4-16(24)5-9-19(25)27-17/h5-6,9-10,15,17-18,23H,3-4,7-8,11-12H2,1-2H3/b9-5+,10-6+/t15-,17+,18+/m1/s1.
What are the key properties of (3E,8S,11E,13R,16S)-13-hydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione?
(3E,8S,11E,13R,16S)-13-hydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione has a molecular weight of 394.42 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,8S,11E,13R,16S)-13-hydroxy-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10-trione is sourced from PubChem (CID 162871309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).