methyl (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate

C11H14O5 — CID 22213049

IUPACmethyl (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C[C@H](OC(C)=O)[C@H]1OC
InChIInChI=1S/C11H14O5/c1-7(12)16-9-6-4-5-8(10(9)14-2)11(13)15-3/h4-6,9-10H,1-3H3/t9-,10-/m0/s1
InChIKeyJIQYYDGGCIGGRU-UWVGGRQHSA-N
MW226.23 g/mol
LogP0.60
Rot. Bonds3

About methyl (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate

methyl (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 22213049) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate
PubChem CID22213049
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C[C@H](OC(C)=O)[C@H]1OC
InChIInChI=1S/C11H14O5/c1-7(12)16-9-6-4-5-8(10(9)14-2)11(13)15-3/h4-6,9-10H,1-3H3/t9-,10-/m0/s1
InChIKeyJIQYYDGGCIGGRU-UWVGGRQHSA-N
XLogP0.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate (CID 22213049) is methyl (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=C[C@H](OC(C)=O)[C@H]1OC.
What is the InChIKey of methyl (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is JIQYYDGGCIGGRU-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H14O5/c1-7(12)16-9-6-4-5-8(10(9)14-2)11(13)15-3/h4-6,9-10H,1-3H3/t9-,10-/m0/s1.
What are the key properties of methyl (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate?
methyl (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 22213049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).