[(2S,3R,4S)-1-formyloxy-4-methoxy-2-methylhex-5-en-3-yl] acetate

C11H18O5 — CID 16731765

IUPAC[(2S,3R,4S)-1-formyloxy-4-methoxy-2-methylhex-5-en-3-yl] acetate
SMILESC=C[C@H](OC)[C@H](OC(C)=O)[C@@H](C)COC=O
InChIInChI=1S/C11H18O5/c1-5-10(14-4)11(16-9(3)13)8(2)6-15-7-12/h5,7-8,10-11H,1,6H2,2-4H3/t8-,10-,11+/m0/s1
InChIKeyGHHMNXQNSQFDNB-INTQDDNPSA-N
MW230.26 g/mol
LogP0.93
Rot. Bonds8

About [(2S,3R,4S)-1-formyloxy-4-methoxy-2-methylhex-5-en-3-yl] acetate

[(2S,3R,4S)-1-formyloxy-4-methoxy-2-methylhex-5-en-3-yl] acetate (PubChem CID 16731765) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is [(2S,3R,4S)-1-formyloxy-4-methoxy-2-methylhex-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-1-formyloxy-4-methoxy-2-methylhex-5-en-3-yl] acetate
PubChem CID16731765
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name[(2S,3R,4S)-1-formyloxy-4-methoxy-2-methylhex-5-en-3-yl] acetate
SMILESC=C[C@H](OC)[C@H](OC(C)=O)[C@@H](C)COC=O
InChIInChI=1S/C11H18O5/c1-5-10(14-4)11(16-9(3)13)8(2)6-15-7-12/h5,7-8,10-11H,1,6H2,2-4H3/t8-,10-,11+/m0/s1
InChIKeyGHHMNXQNSQFDNB-INTQDDNPSA-N
XLogP0.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-1-formyloxy-4-methoxy-2-methylhex-5-en-3-yl] acetate?
The IUPAC name of [(2S,3R,4S)-1-formyloxy-4-methoxy-2-methylhex-5-en-3-yl] acetate (CID 16731765) is [(2S,3R,4S)-1-formyloxy-4-methoxy-2-methylhex-5-en-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S)-1-formyloxy-4-methoxy-2-methylhex-5-en-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S)-1-formyloxy-4-methoxy-2-methylhex-5-en-3-yl] acetate is C=C[C@H](OC)[C@H](OC(C)=O)[C@@H](C)COC=O.
What is the InChIKey of [(2S,3R,4S)-1-formyloxy-4-methoxy-2-methylhex-5-en-3-yl] acetate?
The InChIKey is GHHMNXQNSQFDNB-INTQDDNPSA-N. The full InChI is InChI=1S/C11H18O5/c1-5-10(14-4)11(16-9(3)13)8(2)6-15-7-12/h5,7-8,10-11H,1,6H2,2-4H3/t8-,10-,11+/m0/s1.
What are the key properties of [(2S,3R,4S)-1-formyloxy-4-methoxy-2-methylhex-5-en-3-yl] acetate?
[(2S,3R,4S)-1-formyloxy-4-methoxy-2-methylhex-5-en-3-yl] acetate has a molecular weight of 230.26 g/mol, XLogP of 0.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-1-formyloxy-4-methoxy-2-methylhex-5-en-3-yl] acetate is sourced from PubChem (CID 16731765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).