[(4R,5S,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-yl] acetate

C13H24O6 — CID 134839712

IUPAC[(4R,5S,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-yl] acetate
SMILESC=CC[C@@H](OC(C)=O)[C@@H](OCOC)[C@@H](C)OCOC
InChIInChI=1S/C13H24O6/c1-6-7-12(19-11(3)14)13(18-9-16-5)10(2)17-8-15-4/h6,10,12-13H,1,7-9H2,2-5H3/t10-,12-,13+/m1/s1
InChIKeyNGLKPZXKQIEGBI-RTXFEEFZSA-N
MW276.33 g/mol
LogP1.49
Rot. Bonds11

About [(4R,5S,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-yl] acetate

[(4R,5S,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-yl] acetate (PubChem CID 134839712) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is [(4R,5S,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-yl] acetate.

Molecular Properties

Compound Name[(4R,5S,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-yl] acetate
PubChem CID134839712
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name[(4R,5S,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-yl] acetate
SMILESC=CC[C@@H](OC(C)=O)[C@@H](OCOC)[C@@H](C)OCOC
InChIInChI=1S/C13H24O6/c1-6-7-12(19-11(3)14)13(18-9-16-5)10(2)17-8-15-4/h6,10,12-13H,1,7-9H2,2-5H3/t10-,12-,13+/m1/s1
InChIKeyNGLKPZXKQIEGBI-RTXFEEFZSA-N
XLogP1.49
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate
CID 13212861
2-Acetyloxyhex-5-enyl acetate
CID 14663442
2,3-Diacetyloxyhex-5-enyl acetate
CID 13541830
Acetic acid 2-(6-allyl-3-methoxymethoxy-tetrahydro-pyran-2-yl)-1-methyl-ethyl ester
CID 53305212
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] acetate
CID 101441099
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate
CID 101441101
[(2R,3S,4S)-3,4-diacetyloxyhept-6-en-2-yl] acetate
CID 102144560
[(2R,3S,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate
CID 102144562
[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 134857150
[(2R,3R,4R,5S)-4,5-diacetyloxy-2-ethenyloxolan-3-yl] acetate
CID 145945210
[(1S,4Z,8S)-8-(2-methoxyethoxymethoxy)cyclooct-4-en-1-yl] acetate
CID 10802138
[(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
CID 101032744

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-yl] acetate?
The IUPAC name of [(4R,5S,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-yl] acetate (CID 134839712) is [(4R,5S,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-yl] acetate.
What is the SMILES notation for [(4R,5S,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-yl] acetate?
The canonical SMILES for [(4R,5S,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-yl] acetate is C=CC[C@@H](OC(C)=O)[C@@H](OCOC)[C@@H](C)OCOC.
What is the InChIKey of [(4R,5S,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-yl] acetate?
The InChIKey is NGLKPZXKQIEGBI-RTXFEEFZSA-N. The full InChI is InChI=1S/C13H24O6/c1-6-7-12(19-11(3)14)13(18-9-16-5)10(2)17-8-15-4/h6,10,12-13H,1,7-9H2,2-5H3/t10-,12-,13+/m1/s1.
What are the key properties of [(4R,5S,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-yl] acetate?
[(4R,5S,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-yl] acetate has a molecular weight of 276.33 g/mol, XLogP of 1.49, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-yl] acetate is sourced from PubChem (CID 134839712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).