(2S,3S,6R)-2-[(2E,4E,6S)-8-methoxy-3-methyl-6-propoxyocta-2,4-dienyl]-3,6-dimethyloxane

C20H36O3 — CID 134550340

IUPAC(2S,3S,6R)-2-[(2E,4E,6S)-8-methoxy-3-methyl-6-propoxyocta-2,4-dienyl]-3,6-dimethyloxane
SMILESCCCO[C@H](/C=C/C(C)=C/C[C@@H]1O[C@H](C)CC[C@@H]1C)CCOC
InChIInChI=1S/C20H36O3/c1-6-14-22-19(13-15-21-5)11-7-16(2)8-12-20-17(3)9-10-18(4)23-20/h7-8,11,17-20H,6,9-10,12-15H2,1-5H3/b11-7+,16-8+/t17-,18+,19+,20-/m0/s1
InChIKeyGKSNJMHAXJXERP-ATECNGCESA-N
MW324.51 g/mol
LogP4.91
Rot. Bonds10

About (2S,3S,6R)-2-[(2E,4E,6S)-8-methoxy-3-methyl-6-propoxyocta-2,4-dienyl]-3,6-dimethyloxane

(2S,3S,6R)-2-[(2E,4E,6S)-8-methoxy-3-methyl-6-propoxyocta-2,4-dienyl]-3,6-dimethyloxane (PubChem CID 134550340) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (2S,3S,6R)-2-[(2E,4E,6S)-8-methoxy-3-methyl-6-propoxyocta-2,4-dienyl]-3,6-dimethyloxane.

Molecular Properties

Compound Name(2S,3S,6R)-2-[(2E,4E,6S)-8-methoxy-3-methyl-6-propoxyocta-2,4-dienyl]-3,6-dimethyloxane
PubChem CID134550340
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(2S,3S,6R)-2-[(2E,4E,6S)-8-methoxy-3-methyl-6-propoxyocta-2,4-dienyl]-3,6-dimethyloxane
SMILESCCCO[C@H](/C=C/C(C)=C/C[C@@H]1O[C@H](C)CC[C@@H]1C)CCOC
InChIInChI=1S/C20H36O3/c1-6-14-22-19(13-15-21-5)11-7-16(2)8-12-20-17(3)9-10-18(4)23-20/h7-8,11,17-20H,6,9-10,12-15H2,1-5H3/b11-7+,16-8+/t17-,18+,19+,20-/m0/s1
InChIKeyGKSNJMHAXJXERP-ATECNGCESA-N
XLogP4.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3S,6R)-2-[(2E,4E,6S)-8-methoxy-3-methyl-6-propoxyocta-2,4-dienyl]-3,6-dimethyloxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-2-[(2E,4E,6S)-8-methoxy-3-methyl-6-propoxyocta-2,4-dienyl]-3,6-dimethyloxane?
The IUPAC name of (2S,3S,6R)-2-[(2E,4E,6S)-8-methoxy-3-methyl-6-propoxyocta-2,4-dienyl]-3,6-dimethyloxane (CID 134550340) is (2S,3S,6R)-2-[(2E,4E,6S)-8-methoxy-3-methyl-6-propoxyocta-2,4-dienyl]-3,6-dimethyloxane.
What is the SMILES notation for (2S,3S,6R)-2-[(2E,4E,6S)-8-methoxy-3-methyl-6-propoxyocta-2,4-dienyl]-3,6-dimethyloxane?
The canonical SMILES for (2S,3S,6R)-2-[(2E,4E,6S)-8-methoxy-3-methyl-6-propoxyocta-2,4-dienyl]-3,6-dimethyloxane is CCCO[C@H](/C=C/C(C)=C/C[C@@H]1O[C@H](C)CC[C@@H]1C)CCOC.
What is the InChIKey of (2S,3S,6R)-2-[(2E,4E,6S)-8-methoxy-3-methyl-6-propoxyocta-2,4-dienyl]-3,6-dimethyloxane?
The InChIKey is GKSNJMHAXJXERP-ATECNGCESA-N. The full InChI is InChI=1S/C20H36O3/c1-6-14-22-19(13-15-21-5)11-7-16(2)8-12-20-17(3)9-10-18(4)23-20/h7-8,11,17-20H,6,9-10,12-15H2,1-5H3/b11-7+,16-8+/t17-,18+,19+,20-/m0/s1.
What are the key properties of (2S,3S,6R)-2-[(2E,4E,6S)-8-methoxy-3-methyl-6-propoxyocta-2,4-dienyl]-3,6-dimethyloxane?
(2S,3S,6R)-2-[(2E,4E,6S)-8-methoxy-3-methyl-6-propoxyocta-2,4-dienyl]-3,6-dimethyloxane has a molecular weight of 324.51 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R)-2-[(2E,4E,6S)-8-methoxy-3-methyl-6-propoxyocta-2,4-dienyl]-3,6-dimethyloxane is sourced from PubChem (CID 134550340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).