(4R,7E,9R,10S,13E,16S)-9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione

C18H24O8 — CID 11079110

IUPAC(4R,7E,9R,10S,13E,16S)-9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
SMILESCC(=O)C[C@@H]1CC(=O)O[C@@H](C)C/C=C/C(=O)O[C@@H](C)[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C18H24O8/c1-11(19)9-14-10-18(23)24-12(2)5-4-6-16(21)25-13(3)15(20)7-8-17(22)26-14/h4,6-8,12-15,20H,5,9-10H2,1-3H3/b6-4+,8-7+/t12-,13-,14+,15+/m0/s1
InChIKeyJKIRIKWJZGUFNH-JLNGEWAMSA-N
MW368.38 g/mol
LogP1.01
Rot. Bonds2

About (4R,7E,9R,10S,13E,16S)-9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione

(4R,7E,9R,10S,13E,16S)-9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione (PubChem CID 11079110) has the molecular formula C18H24O8 and a molecular weight of 368.38 g/mol. Its IUPAC name is (4R,7E,9R,10S,13E,16S)-9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione.

Molecular Properties

Compound Name(4R,7E,9R,10S,13E,16S)-9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
PubChem CID11079110
Molecular FormulaC18H24O8
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Name(4R,7E,9R,10S,13E,16S)-9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
SMILESCC(=O)C[C@@H]1CC(=O)O[C@@H](C)C/C=C/C(=O)O[C@@H](C)[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C18H24O8/c1-11(19)9-14-10-18(23)24-12(2)5-4-6-16(21)25-13(3)15(20)7-8-17(22)26-14/h4,6-8,12-15,20H,5,9-10H2,1-3H3/b6-4+,8-7+/t12-,13-,14+,15+/m0/s1
InChIKeyJKIRIKWJZGUFNH-JLNGEWAMSA-N
XLogP1.01
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (4R,7E,9R,10S,13E,16S)-9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7E,9R,10S,13E,16S)-9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The IUPAC name of (4R,7E,9R,10S,13E,16S)-9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione (CID 11079110) is (4R,7E,9R,10S,13E,16S)-9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione.
What is the SMILES notation for (4R,7E,9R,10S,13E,16S)-9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The canonical SMILES for (4R,7E,9R,10S,13E,16S)-9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione is CC(=O)C[C@@H]1CC(=O)O[C@@H](C)C/C=C/C(=O)O[C@@H](C)[C@H](O)/C=C/C(=O)O1.
What is the InChIKey of (4R,7E,9R,10S,13E,16S)-9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
The InChIKey is JKIRIKWJZGUFNH-JLNGEWAMSA-N. The full InChI is InChI=1S/C18H24O8/c1-11(19)9-14-10-18(23)24-12(2)5-4-6-16(21)25-13(3)15(20)7-8-17(22)26-14/h4,6-8,12-15,20H,5,9-10H2,1-3H3/b6-4+,8-7+/t12-,13-,14+,15+/m0/s1.
What are the key properties of (4R,7E,9R,10S,13E,16S)-9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione?
(4R,7E,9R,10S,13E,16S)-9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione has a molecular weight of 368.38 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7E,9R,10S,13E,16S)-9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione is sourced from PubChem (CID 11079110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).