(4R,7E,10S,13E,16S)-10,16-dimethyl-4-prop-2-enyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12-tetrone

C18H22O7 — CID 11772477

IUPAC(4R,7E,10S,13E,16S)-10,16-dimethyl-4-prop-2-enyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12-tetrone
SMILESC=CC[C@@H]1CC(=O)O[C@@H](C)C/C=C/C(=O)O[C@@H](C)C(=O)/C=C/C(=O)O1
InChIInChI=1S/C18H22O7/c1-4-6-14-11-18(22)23-12(2)7-5-8-16(20)24-13(3)15(19)9-10-17(21)25-14/h4-5,8-10,12-14H,1,6-7,11H2,2-3H3/b8-5+,10-9+/t12-,13-,14+/m0/s1
InChIKeyJHULMOIAXFIZFG-ICVBLNQLSA-N
MW350.37 g/mol
LogP1.81
Rot. Bonds2

About (4R,7E,10S,13E,16S)-10,16-dimethyl-4-prop-2-enyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12-tetrone

(4R,7E,10S,13E,16S)-10,16-dimethyl-4-prop-2-enyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12-tetrone (PubChem CID 11772477) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is (4R,7E,10S,13E,16S)-10,16-dimethyl-4-prop-2-enyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12-tetrone.

Molecular Properties

Compound Name(4R,7E,10S,13E,16S)-10,16-dimethyl-4-prop-2-enyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12-tetrone
PubChem CID11772477
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name(4R,7E,10S,13E,16S)-10,16-dimethyl-4-prop-2-enyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12-tetrone
SMILESC=CC[C@@H]1CC(=O)O[C@@H](C)C/C=C/C(=O)O[C@@H](C)C(=O)/C=C/C(=O)O1
InChIInChI=1S/C18H22O7/c1-4-6-14-11-18(22)23-12(2)7-5-8-16(20)24-13(3)15(19)9-10-17(21)25-14/h4-5,8-10,12-14H,1,6-7,11H2,2-3H3/b8-5+,10-9+/t12-,13-,14+/m0/s1
InChIKeyJHULMOIAXFIZFG-ICVBLNQLSA-N
XLogP1.81
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4R,7E,10S,13E,16S)-10,16-dimethyl-4-prop-2-enyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12-tetrone?
The IUPAC name of (4R,7E,10S,13E,16S)-10,16-dimethyl-4-prop-2-enyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12-tetrone (CID 11772477) is (4R,7E,10S,13E,16S)-10,16-dimethyl-4-prop-2-enyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12-tetrone.
What is the SMILES notation for (4R,7E,10S,13E,16S)-10,16-dimethyl-4-prop-2-enyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12-tetrone?
The canonical SMILES for (4R,7E,10S,13E,16S)-10,16-dimethyl-4-prop-2-enyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12-tetrone is C=CC[C@@H]1CC(=O)O[C@@H](C)C/C=C/C(=O)O[C@@H](C)C(=O)/C=C/C(=O)O1.
What is the InChIKey of (4R,7E,10S,13E,16S)-10,16-dimethyl-4-prop-2-enyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12-tetrone?
The InChIKey is JHULMOIAXFIZFG-ICVBLNQLSA-N. The full InChI is InChI=1S/C18H22O7/c1-4-6-14-11-18(22)23-12(2)7-5-8-16(20)24-13(3)15(19)9-10-17(21)25-14/h4-5,8-10,12-14H,1,6-7,11H2,2-3H3/b8-5+,10-9+/t12-,13-,14+/m0/s1.
What are the key properties of (4R,7E,10S,13E,16S)-10,16-dimethyl-4-prop-2-enyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12-tetrone?
(4R,7E,10S,13E,16S)-10,16-dimethyl-4-prop-2-enyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12-tetrone has a molecular weight of 350.37 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7E,10S,13E,16S)-10,16-dimethyl-4-prop-2-enyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,9,12-tetrone is sourced from PubChem (CID 11772477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).