(4E,6R,7S,12E,14R,15S)-7,15-dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadeca-4,12-diene-2,10-dione

C36H56O12 — CID 139040029

IUPAC(4E,6R,7S,12E,14R,15S)-7,15-dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadeca-4,12-diene-2,10-dione
SMILESCO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)C/C=C/[C@H]1C.CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)C/C=C/[C@H]1C
InChIInChI=1S/2C18H28O6/c2*1-13-7-5-9-17(19)24-12-16(22-4)14(2)8-6-10-18(20)23-11-15(13)21-3/h2*5-8,13-16H,9-12H2,1-4H3/b2*7-5+,8-6+/t2*13-,14-,15-,16-/m11/s1
InChIKeyXYKRLBYCBGQCSF-GHRNDGCISA-N
MW680.83 g/mol
LogP4.56
Rot. Bonds4

About (4E,6R,7S,12E,14R,15S)-7,15-dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadeca-4,12-diene-2,10-dione

(4E,6R,7S,12E,14R,15S)-7,15-dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadeca-4,12-diene-2,10-dione (PubChem CID 139040029) has the molecular formula C36H56O12 and a molecular weight of 680.83 g/mol. Its IUPAC name is (4E,6R,7S,12E,14R,15S)-7,15-dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadeca-4,12-diene-2,10-dione.

Molecular Properties

Compound Name(4E,6R,7S,12E,14R,15S)-7,15-dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadeca-4,12-diene-2,10-dione
PubChem CID139040029
Molecular FormulaC36H56O12
Molecular Weight680.83 g/mol
Exact Mass680.38
IUPAC Name(4E,6R,7S,12E,14R,15S)-7,15-dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadeca-4,12-diene-2,10-dione
SMILESCO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)C/C=C/[C@H]1C.CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)C/C=C/[C@H]1C
InChIInChI=1S/2C18H28O6/c2*1-13-7-5-9-17(19)24-12-16(22-4)14(2)8-6-10-18(20)23-11-15(13)21-3/h2*5-8,13-16H,9-12H2,1-4H3/b2*7-5+,8-6+/t2*13-,14-,15-,16-/m11/s1
InChIKeyXYKRLBYCBGQCSF-GHRNDGCISA-N
XLogP4.56
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4E,6R,7S,12E,14R,15S)-7,15-dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadeca-4,12-diene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6R,7S,12E,14R,15S)-7,15-dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadeca-4,12-diene-2,10-dione?
The IUPAC name of (4E,6R,7S,12E,14R,15S)-7,15-dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadeca-4,12-diene-2,10-dione (CID 139040029) is (4E,6R,7S,12E,14R,15S)-7,15-dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadeca-4,12-diene-2,10-dione.
What is the SMILES notation for (4E,6R,7S,12E,14R,15S)-7,15-dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadeca-4,12-diene-2,10-dione?
The canonical SMILES for (4E,6R,7S,12E,14R,15S)-7,15-dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadeca-4,12-diene-2,10-dione is CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)C/C=C/[C@H]1C.CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)C/C=C/[C@H]1C.
What is the InChIKey of (4E,6R,7S,12E,14R,15S)-7,15-dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadeca-4,12-diene-2,10-dione?
The InChIKey is XYKRLBYCBGQCSF-GHRNDGCISA-N. The full InChI is InChI=1S/2C18H28O6/c2*1-13-7-5-9-17(19)24-12-16(22-4)14(2)8-6-10-18(20)23-11-15(13)21-3/h2*5-8,13-16H,9-12H2,1-4H3/b2*7-5+,8-6+/t2*13-,14-,15-,16-/m11/s1.
What are the key properties of (4E,6R,7S,12E,14R,15S)-7,15-dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadeca-4,12-diene-2,10-dione?
(4E,6R,7S,12E,14R,15S)-7,15-dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadeca-4,12-diene-2,10-dione has a molecular weight of 680.83 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6R,7S,12E,14R,15S)-7,15-dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadeca-4,12-diene-2,10-dione is sourced from PubChem (CID 139040029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).