(3R,4S,5S,6E,10E)-5-methoxy-3-methyl-1-oxacyclododeca-6,10-dien-4-ol

C13H22O3 — CID 11715572

IUPAC(3R,4S,5S,6E,10E)-5-methoxy-3-methyl-1-oxacyclododeca-6,10-dien-4-ol
SMILESCO[C@H]1/C=C/CC/C=C/COC[C@@H](C)[C@@H]1O
InChIInChI=1S/C13H22O3/c1-11-10-16-9-7-5-3-4-6-8-12(15-2)13(11)14/h5-8,11-14H,3-4,9-10H2,1-2H3/b7-5+,8-6+/t11-,12+,13+/m1/s1
InChIKeySQCSQOSVEAVFRP-CJWPQMDPSA-N
MW226.32 g/mol
LogP1.92
Rot. Bonds1

About (3R,4S,5S,6E,10E)-5-methoxy-3-methyl-1-oxacyclododeca-6,10-dien-4-ol

(3R,4S,5S,6E,10E)-5-methoxy-3-methyl-1-oxacyclododeca-6,10-dien-4-ol (PubChem CID 11715572) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (3R,4S,5S,6E,10E)-5-methoxy-3-methyl-1-oxacyclododeca-6,10-dien-4-ol.

Molecular Properties

Compound Name(3R,4S,5S,6E,10E)-5-methoxy-3-methyl-1-oxacyclododeca-6,10-dien-4-ol
PubChem CID11715572
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(3R,4S,5S,6E,10E)-5-methoxy-3-methyl-1-oxacyclododeca-6,10-dien-4-ol
SMILESCO[C@H]1/C=C/CC/C=C/COC[C@@H](C)[C@@H]1O
InChIInChI=1S/C13H22O3/c1-11-10-16-9-7-5-3-4-6-8-12(15-2)13(11)14/h5-8,11-14H,3-4,9-10H2,1-2H3/b7-5+,8-6+/t11-,12+,13+/m1/s1
InChIKeySQCSQOSVEAVFRP-CJWPQMDPSA-N
XLogP1.92
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6E,10E)-5-methoxy-3-methyl-1-oxacyclododeca-6,10-dien-4-ol?
The IUPAC name of (3R,4S,5S,6E,10E)-5-methoxy-3-methyl-1-oxacyclododeca-6,10-dien-4-ol (CID 11715572) is (3R,4S,5S,6E,10E)-5-methoxy-3-methyl-1-oxacyclododeca-6,10-dien-4-ol.
What is the SMILES notation for (3R,4S,5S,6E,10E)-5-methoxy-3-methyl-1-oxacyclododeca-6,10-dien-4-ol?
The canonical SMILES for (3R,4S,5S,6E,10E)-5-methoxy-3-methyl-1-oxacyclododeca-6,10-dien-4-ol is CO[C@H]1/C=C/CC/C=C/COC[C@@H](C)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6E,10E)-5-methoxy-3-methyl-1-oxacyclododeca-6,10-dien-4-ol?
The InChIKey is SQCSQOSVEAVFRP-CJWPQMDPSA-N. The full InChI is InChI=1S/C13H22O3/c1-11-10-16-9-7-5-3-4-6-8-12(15-2)13(11)14/h5-8,11-14H,3-4,9-10H2,1-2H3/b7-5+,8-6+/t11-,12+,13+/m1/s1.
What are the key properties of (3R,4S,5S,6E,10E)-5-methoxy-3-methyl-1-oxacyclododeca-6,10-dien-4-ol?
(3R,4S,5S,6E,10E)-5-methoxy-3-methyl-1-oxacyclododeca-6,10-dien-4-ol has a molecular weight of 226.32 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6E,10E)-5-methoxy-3-methyl-1-oxacyclododeca-6,10-dien-4-ol is sourced from PubChem (CID 11715572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).