methyl (1S,6R)-6-hydroxy-1-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate

C11H16O4 — CID 90208876

IUPACmethyl (1S,6R)-6-hydroxy-1-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)[C@]1(OC(C)C)C=CC=C[C@H]1O
InChIInChI=1S/C11H16O4/c1-8(2)15-11(10(13)14-3)7-5-4-6-9(11)12/h4-9,12H,1-3H3/t9-,11+/m1/s1
InChIKeyOMZNXYBXOOGSKQ-KOLCDFICSA-N
MW212.24 g/mol
LogP0.81
Rot. Bonds3

About methyl (1S,6R)-6-hydroxy-1-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate

methyl (1S,6R)-6-hydroxy-1-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 90208876) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl (1S,6R)-6-hydroxy-1-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-6-hydroxy-1-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate
PubChem CID90208876
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl (1S,6R)-6-hydroxy-1-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)[C@]1(OC(C)C)C=CC=C[C@H]1O
InChIInChI=1S/C11H16O4/c1-8(2)15-11(10(13)14-3)7-5-4-6-9(11)12/h4-9,12H,1-3H3/t9-,11+/m1/s1
InChIKeyOMZNXYBXOOGSKQ-KOLCDFICSA-N
XLogP0.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-6-hydroxy-1-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-6-hydroxy-1-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate (CID 90208876) is methyl (1S,6R)-6-hydroxy-1-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-6-hydroxy-1-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-6-hydroxy-1-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate is COC(=O)[C@]1(OC(C)C)C=CC=C[C@H]1O.
What is the InChIKey of methyl (1S,6R)-6-hydroxy-1-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is OMZNXYBXOOGSKQ-KOLCDFICSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(2)15-11(10(13)14-3)7-5-4-6-9(11)12/h4-9,12H,1-3H3/t9-,11+/m1/s1.
What are the key properties of methyl (1S,6R)-6-hydroxy-1-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate?
methyl (1S,6R)-6-hydroxy-1-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-6-hydroxy-1-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 90208876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).