(3R,4S,6R)-2-ethyl-6-hept-6-yn-3-yloxy-3,4,5-trimethyloxane

C17H30O2 — CID 59386477

IUPAC(3R,4S,6R)-2-ethyl-6-hept-6-yn-3-yloxy-3,4,5-trimethyloxane
SMILESC#CCCC(CC)O[C@@H]1OC(CC)[C@H](C)[C@H](C)C1C
InChIInChI=1S/C17H30O2/c1-7-10-11-15(8-2)18-17-14(6)12(4)13(5)16(9-3)19-17/h1,12-17H,8-11H2,2-6H3/t12-,13+,14?,15?,16?,17+/m0/s1
InChIKeyBOXXFPOJVJYLQS-BCHOQEKESA-N
MW266.42 g/mol
LogP4.24
Rot. Bonds6

About (3R,4S,6R)-2-ethyl-6-hept-6-yn-3-yloxy-3,4,5-trimethyloxane

(3R,4S,6R)-2-ethyl-6-hept-6-yn-3-yloxy-3,4,5-trimethyloxane (PubChem CID 59386477) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is (3R,4S,6R)-2-ethyl-6-hept-6-yn-3-yloxy-3,4,5-trimethyloxane.

Molecular Properties

Compound Name(3R,4S,6R)-2-ethyl-6-hept-6-yn-3-yloxy-3,4,5-trimethyloxane
PubChem CID59386477
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name(3R,4S,6R)-2-ethyl-6-hept-6-yn-3-yloxy-3,4,5-trimethyloxane
SMILESC#CCCC(CC)O[C@@H]1OC(CC)[C@H](C)[C@H](C)C1C
InChIInChI=1S/C17H30O2/c1-7-10-11-15(8-2)18-17-14(6)12(4)13(5)16(9-3)19-17/h1,12-17H,8-11H2,2-6H3/t12-,13+,14?,15?,16?,17+/m0/s1
InChIKeyBOXXFPOJVJYLQS-BCHOQEKESA-N
XLogP4.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,4S,6R)-2-ethyl-6-hept-6-yn-3-yloxy-3,4,5-trimethyloxane 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 (3R,4S,6R)-2-ethyl-6-hept-6-yn-3-yloxy-3,4,5-trimethyloxane?
The IUPAC name of (3R,4S,6R)-2-ethyl-6-hept-6-yn-3-yloxy-3,4,5-trimethyloxane (CID 59386477) is (3R,4S,6R)-2-ethyl-6-hept-6-yn-3-yloxy-3,4,5-trimethyloxane.
What is the SMILES notation for (3R,4S,6R)-2-ethyl-6-hept-6-yn-3-yloxy-3,4,5-trimethyloxane?
The canonical SMILES for (3R,4S,6R)-2-ethyl-6-hept-6-yn-3-yloxy-3,4,5-trimethyloxane is C#CCCC(CC)O[C@@H]1OC(CC)[C@H](C)[C@H](C)C1C.
What is the InChIKey of (3R,4S,6R)-2-ethyl-6-hept-6-yn-3-yloxy-3,4,5-trimethyloxane?
The InChIKey is BOXXFPOJVJYLQS-BCHOQEKESA-N. The full InChI is InChI=1S/C17H30O2/c1-7-10-11-15(8-2)18-17-14(6)12(4)13(5)16(9-3)19-17/h1,12-17H,8-11H2,2-6H3/t12-,13+,14?,15?,16?,17+/m0/s1.
What are the key properties of (3R,4S,6R)-2-ethyl-6-hept-6-yn-3-yloxy-3,4,5-trimethyloxane?
(3R,4S,6R)-2-ethyl-6-hept-6-yn-3-yloxy-3,4,5-trimethyloxane has a molecular weight of 266.42 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-2-ethyl-6-hept-6-yn-3-yloxy-3,4,5-trimethyloxane is sourced from PubChem (CID 59386477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).