[(3R,4S,6R)-3,4,5-trimethyl-6-oct-7-enoxyoxan-2-yl]methyl acetate

C19H34O4 — CID 58059596

IUPAC[(3R,4S,6R)-3,4,5-trimethyl-6-oct-7-enoxyoxan-2-yl]methyl acetate
SMILESC=CCCCCCCO[C@@H]1OC(COC(C)=O)[C@H](C)[C@H](C)C1C
InChIInChI=1S/C19H34O4/c1-6-7-8-9-10-11-12-21-19-16(4)14(2)15(3)18(23-19)13-22-17(5)20/h6,14-16,18-19H,1,7-13H2,2-5H3/t14-,15+,16?,18?,19+/m0/s1
InChIKeyLHQBKGZPXDLVAY-GBTKULITSA-N
MW326.48 g/mol
LogP4.34
Rot. Bonds10

About [(3R,4S,6R)-3,4,5-trimethyl-6-oct-7-enoxyoxan-2-yl]methyl acetate

[(3R,4S,6R)-3,4,5-trimethyl-6-oct-7-enoxyoxan-2-yl]methyl acetate (PubChem CID 58059596) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is [(3R,4S,6R)-3,4,5-trimethyl-6-oct-7-enoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-3,4,5-trimethyl-6-oct-7-enoxyoxan-2-yl]methyl acetate
PubChem CID58059596
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name[(3R,4S,6R)-3,4,5-trimethyl-6-oct-7-enoxyoxan-2-yl]methyl acetate
SMILESC=CCCCCCCO[C@@H]1OC(COC(C)=O)[C@H](C)[C@H](C)C1C
InChIInChI=1S/C19H34O4/c1-6-7-8-9-10-11-12-21-19-16(4)14(2)15(3)18(23-19)13-22-17(5)20/h6,14-16,18-19H,1,7-13H2,2-5H3/t14-,15+,16?,18?,19+/m0/s1
InChIKeyLHQBKGZPXDLVAY-GBTKULITSA-N
XLogP4.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-3,4,5-trimethyl-6-oct-7-enoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6R)-3,4,5-trimethyl-6-oct-7-enoxyoxan-2-yl]methyl acetate (CID 58059596) is [(3R,4S,6R)-3,4,5-trimethyl-6-oct-7-enoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6R)-3,4,5-trimethyl-6-oct-7-enoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6R)-3,4,5-trimethyl-6-oct-7-enoxyoxan-2-yl]methyl acetate is C=CCCCCCCO[C@@H]1OC(COC(C)=O)[C@H](C)[C@H](C)C1C.
What is the InChIKey of [(3R,4S,6R)-3,4,5-trimethyl-6-oct-7-enoxyoxan-2-yl]methyl acetate?
The InChIKey is LHQBKGZPXDLVAY-GBTKULITSA-N. The full InChI is InChI=1S/C19H34O4/c1-6-7-8-9-10-11-12-21-19-16(4)14(2)15(3)18(23-19)13-22-17(5)20/h6,14-16,18-19H,1,7-13H2,2-5H3/t14-,15+,16?,18?,19+/m0/s1.
What are the key properties of [(3R,4S,6R)-3,4,5-trimethyl-6-oct-7-enoxyoxan-2-yl]methyl acetate?
[(3R,4S,6R)-3,4,5-trimethyl-6-oct-7-enoxyoxan-2-yl]methyl acetate has a molecular weight of 326.48 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-3,4,5-trimethyl-6-oct-7-enoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 58059596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).