(3E,6S,9E,11S,14S)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione

C16H22O7 — CID 134842944

IUPAC(3E,6S,9E,11S,14S)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione
SMILESCOCO[C@@H]1/C=C/C(=O)O[C@@H](C)C(=O)/C=C/C(=O)O[C@@H](C)CC1
InChIInChI=1S/C16H22O7/c1-11-4-5-13(21-10-20-3)6-8-16(19)23-12(2)14(17)7-9-15(18)22-11/h6-9,11-13H,4-5,10H2,1-3H3/b8-6+,9-7+/t11-,12-,13-/m0/s1
InChIKeyPYLUUGSBLXFEMN-NUEXEXHJSA-N
MW326.35 g/mol
LogP1.31
Rot. Bonds3

About (3E,6S,9E,11S,14S)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione

(3E,6S,9E,11S,14S)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione (PubChem CID 134842944) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is (3E,6S,9E,11S,14S)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione.

Molecular Properties

Compound Name(3E,6S,9E,11S,14S)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione
PubChem CID134842944
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name(3E,6S,9E,11S,14S)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione
SMILESCOCO[C@@H]1/C=C/C(=O)O[C@@H](C)C(=O)/C=C/C(=O)O[C@@H](C)CC1
InChIInChI=1S/C16H22O7/c1-11-4-5-13(21-10-20-3)6-8-16(19)23-12(2)14(17)7-9-15(18)22-11/h6-9,11-13H,4-5,10H2,1-3H3/b8-6+,9-7+/t11-,12-,13-/m0/s1
InChIKeyPYLUUGSBLXFEMN-NUEXEXHJSA-N
XLogP1.31
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3E,6R,9E,11R,14R)-11-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione
CID 10039398
[(2S,6R)-5-oxo-2-pentoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305269
[(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305270
Acremonol
CID 42643178
2-methyl-6-acetoxy-3-oxo-3,6-dihydro-2H-pyran
CID 13031642
(3E,6R,9E,12S,14R)-12-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 11688193
6-Butyl-5-oxo-5,6-dihydro-2H-pyran-2-yl acetate
CID 20039209
(3E,6R,9E,11R,14R)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 44604189
(2S,6S)-6-Methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl acetate
CID 71413762
[(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate
CID 44604188
[(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5S)-4-oxo-5-prop-2-enoyloxyhex-2-enoate
CID 101902749
[(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134842946

Frequently Asked Questions

What is the IUPAC name of (3E,6S,9E,11S,14S)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione?
The IUPAC name of (3E,6S,9E,11S,14S)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione (CID 134842944) is (3E,6S,9E,11S,14S)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione.
What is the SMILES notation for (3E,6S,9E,11S,14S)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione?
The canonical SMILES for (3E,6S,9E,11S,14S)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione is COCO[C@@H]1/C=C/C(=O)O[C@@H](C)C(=O)/C=C/C(=O)O[C@@H](C)CC1.
What is the InChIKey of (3E,6S,9E,11S,14S)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione?
The InChIKey is PYLUUGSBLXFEMN-NUEXEXHJSA-N. The full InChI is InChI=1S/C16H22O7/c1-11-4-5-13(21-10-20-3)6-8-16(19)23-12(2)14(17)7-9-15(18)22-11/h6-9,11-13H,4-5,10H2,1-3H3/b8-6+,9-7+/t11-,12-,13-/m0/s1.
What are the key properties of (3E,6S,9E,11S,14S)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione?
(3E,6S,9E,11S,14S)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione has a molecular weight of 326.35 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S,9E,11S,14S)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione is sourced from PubChem (CID 134842944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).