(1R,6S,10E,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione

C17H26O5 — CID 16724678

IUPAC(1R,6S,10E,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione
SMILESCOCO[C@H]1C[C@H]2/C=C/CCC[C@H](C)OC(=O)CC(=O)[C@@H]2C1
InChIInChI=1S/C17H26O5/c1-12-6-4-3-5-7-13-8-14(21-11-20-2)9-15(13)16(18)10-17(19)22-12/h5,7,12-15H,3-4,6,8-11H2,1-2H3/b7-5+/t12-,13+,14-,15+/m0/s1
InChIKeyRKLLDEFMVRCYIY-TZVQKZAISA-N
MW310.39 g/mol
LogP2.63
Rot. Bonds3

About (1R,6S,10E,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione

(1R,6S,10E,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione (PubChem CID 16724678) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (1R,6S,10E,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione.

Molecular Properties

Compound Name(1R,6S,10E,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione
PubChem CID16724678
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(1R,6S,10E,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione
SMILESCOCO[C@H]1C[C@H]2/C=C/CCC[C@H](C)OC(=O)CC(=O)[C@@H]2C1
InChIInChI=1S/C17H26O5/c1-12-6-4-3-5-7-13-8-14(21-11-20-2)9-15(13)16(18)10-17(19)22-12/h5,7,12-15H,3-4,6,8-11H2,1-2H3/b7-5+/t12-,13+,14-,15+/m0/s1
InChIKeyRKLLDEFMVRCYIY-TZVQKZAISA-N
XLogP2.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,10E,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione?
The IUPAC name of (1R,6S,10E,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione (CID 16724678) is (1R,6S,10E,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione.
What is the SMILES notation for (1R,6S,10E,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione?
The canonical SMILES for (1R,6S,10E,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione is COCO[C@H]1C[C@H]2/C=C/CCC[C@H](C)OC(=O)CC(=O)[C@@H]2C1.
What is the InChIKey of (1R,6S,10E,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione?
The InChIKey is RKLLDEFMVRCYIY-TZVQKZAISA-N. The full InChI is InChI=1S/C17H26O5/c1-12-6-4-3-5-7-13-8-14(21-11-20-2)9-15(13)16(18)10-17(19)22-12/h5,7,12-15H,3-4,6,8-11H2,1-2H3/b7-5+/t12-,13+,14-,15+/m0/s1.
What are the key properties of (1R,6S,10E,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione?
(1R,6S,10E,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione has a molecular weight of 310.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,10E,12S,14S)-14-(methoxymethoxy)-6-methyl-5-oxabicyclo[10.3.0]pentadec-10-ene-2,4-dione is sourced from PubChem (CID 16724678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).