[(2S,3S,4R,5S)-5-methoxy-1-(methoxymethoxy)-2,4-dimethylhept-6-en-3-yl] acetate

C14H26O5 — CID 23635076

IUPAC[(2S,3S,4R,5S)-5-methoxy-1-(methoxymethoxy)-2,4-dimethylhept-6-en-3-yl] acetate
SMILESC=C[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)COCOC
InChIInChI=1S/C14H26O5/c1-7-13(17-6)11(3)14(19-12(4)15)10(2)8-18-9-16-5/h7,10-11,13-14H,1,8-9H2,2-6H3/t10-,11+,13-,14-/m0/s1
InChIKeyCHDNDYUXALIPLH-XCCSTKFXSA-N
MW274.36 g/mol
LogP2.01
Rot. Bonds10

About [(2S,3S,4R,5S)-5-methoxy-1-(methoxymethoxy)-2,4-dimethylhept-6-en-3-yl] acetate

[(2S,3S,4R,5S)-5-methoxy-1-(methoxymethoxy)-2,4-dimethylhept-6-en-3-yl] acetate (PubChem CID 23635076) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-5-methoxy-1-(methoxymethoxy)-2,4-dimethylhept-6-en-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-5-methoxy-1-(methoxymethoxy)-2,4-dimethylhept-6-en-3-yl] acetate
PubChem CID23635076
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name[(2S,3S,4R,5S)-5-methoxy-1-(methoxymethoxy)-2,4-dimethylhept-6-en-3-yl] acetate
SMILESC=C[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)COCOC
InChIInChI=1S/C14H26O5/c1-7-13(17-6)11(3)14(19-12(4)15)10(2)8-18-9-16-5/h7,10-11,13-14H,1,8-9H2,2-6H3/t10-,11+,13-,14-/m0/s1
InChIKeyCHDNDYUXALIPLH-XCCSTKFXSA-N
XLogP2.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5S,6S)-3,5-dimethoxy-7-(methoxymethoxy)-4,6-dimethylhept-1-ene
CID 23635077
[(3S,4R,5R,6S)-2,3-diacetyloxy-6-ethenyl-5-methyloxan-4-yl] acetate
CID 70451067
[(3S,4R,5R,6S)-2,3-diacetyloxy-5-methyl-6-propa-1,2-dienyloxan-4-yl] acetate
CID 88673315
[(2S,3R,4S,6S)-6-acetyloxy-2,3-dimethyloxan-4-yl] acetate;[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate
CID 159458927
[(2S,3R,4S,6R)-6-acetyloxy-2,3-dimethyloxan-4-yl] acetate;[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate
CID 159458928
(2S,3S,4R,5R,6R)-2-ethenyl-4,6-dimethoxy-3,5-dimethyloxane
CID 16038897

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-5-methoxy-1-(methoxymethoxy)-2,4-dimethylhept-6-en-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5S)-5-methoxy-1-(methoxymethoxy)-2,4-dimethylhept-6-en-3-yl] acetate (CID 23635076) is [(2S,3S,4R,5S)-5-methoxy-1-(methoxymethoxy)-2,4-dimethylhept-6-en-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5S)-5-methoxy-1-(methoxymethoxy)-2,4-dimethylhept-6-en-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5S)-5-methoxy-1-(methoxymethoxy)-2,4-dimethylhept-6-en-3-yl] acetate is C=C[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)COCOC.
What is the InChIKey of [(2S,3S,4R,5S)-5-methoxy-1-(methoxymethoxy)-2,4-dimethylhept-6-en-3-yl] acetate?
The InChIKey is CHDNDYUXALIPLH-XCCSTKFXSA-N. The full InChI is InChI=1S/C14H26O5/c1-7-13(17-6)11(3)14(19-12(4)15)10(2)8-18-9-16-5/h7,10-11,13-14H,1,8-9H2,2-6H3/t10-,11+,13-,14-/m0/s1.
What are the key properties of [(2S,3S,4R,5S)-5-methoxy-1-(methoxymethoxy)-2,4-dimethylhept-6-en-3-yl] acetate?
[(2S,3S,4R,5S)-5-methoxy-1-(methoxymethoxy)-2,4-dimethylhept-6-en-3-yl] acetate has a molecular weight of 274.36 g/mol, XLogP of 2.01, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S)-5-methoxy-1-(methoxymethoxy)-2,4-dimethylhept-6-en-3-yl] acetate is sourced from PubChem (CID 23635076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).