(5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid

C10H12O5 — CID 21140433

IUPAC(5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCO[C@H]1C(C(=O)O)=CC=C[C@@H]1OC(C)=O
InChIInChI=1S/C10H12O5/c1-6(11)15-8-5-3-4-7(10(12)13)9(8)14-2/h3-5,8-9H,1-2H3,(H,12,13)/t8-,9-/m0/s1
InChIKeyIDJYGRCSOPVEPD-IUCAKERBSA-N
MW212.20 g/mol
LogP0.51
Rot. Bonds3

About (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid

(5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 21140433) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name(5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID21140433
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCO[C@H]1C(C(=O)O)=CC=C[C@@H]1OC(C)=O
InChIInChI=1S/C10H12O5/c1-6(11)15-8-5-3-4-7(10(12)13)9(8)14-2/h3-5,8-9H,1-2H3,(H,12,13)/t8-,9-/m0/s1
InChIKeyIDJYGRCSOPVEPD-IUCAKERBSA-N
XLogP0.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid (CID 21140433) is (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid is CO[C@H]1C(C(=O)O)=CC=C[C@@H]1OC(C)=O.
What is the InChIKey of (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is IDJYGRCSOPVEPD-IUCAKERBSA-N. The full InChI is InChI=1S/C10H12O5/c1-6(11)15-8-5-3-4-7(10(12)13)9(8)14-2/h3-5,8-9H,1-2H3,(H,12,13)/t8-,9-/m0/s1.
What are the key properties of (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid?
(5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 21140433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).