methyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate

C8H10O4 — CID 10654702

IUPACmethyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)[C@]1(O)C=CC=C[C@H]1O
InChIInChI=1S/C8H10O4/c1-12-7(10)8(11)5-3-2-4-6(8)9/h2-6,9,11H,1H3/t6-,8+/m1/s1
InChIKeyRMMKCXKMBQOBRS-SVRRBLITSA-N
MW170.16 g/mol
LogP-0.62
Rot. Bonds1

About methyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate

methyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 10654702) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
PubChem CID10654702
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)[C@]1(O)C=CC=C[C@H]1O
InChIInChI=1S/C8H10O4/c1-12-7(10)8(11)5-3-2-4-6(8)9/h2-6,9,11H,1H3/t6-,8+/m1/s1
InChIKeyRMMKCXKMBQOBRS-SVRRBLITSA-N
XLogP-0.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate (CID 10654702) is methyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate is COC(=O)[C@]1(O)C=CC=C[C@H]1O.
What is the InChIKey of methyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is RMMKCXKMBQOBRS-SVRRBLITSA-N. The full InChI is InChI=1S/C8H10O4/c1-12-7(10)8(11)5-3-2-4-6(8)9/h2-6,9,11H,1H3/t6-,8+/m1/s1.
What are the key properties of methyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
methyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 170.16 g/mol, XLogP of -0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 10654702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).