methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate

C8H10O4 — CID 130281891

IUPACmethyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(O)=CC[C@H]1O
InChIInChI=1S/C8H10O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2,4,7,9-10H,3H2,1H3/t7-/m1/s1
InChIKeyODYMLMBRPIZOPV-SSDOTTSWSA-N
MW170.16 g/mol
LogP0.29
Rot. Bonds1

About methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate

methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 130281891) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
PubChem CID130281891
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(O)=CC[C@H]1O
InChIInChI=1S/C8H10O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2,4,7,9-10H,3H2,1H3/t7-/m1/s1
InChIKeyODYMLMBRPIZOPV-SSDOTTSWSA-N
XLogP0.29
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 ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate (CID 130281891) is methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC(O)=CC[C@H]1O.
What is the InChIKey of methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is ODYMLMBRPIZOPV-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H10O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2,4,7,9-10H,3H2,1H3/t7-/m1/s1.
What are the key properties of methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate?
methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 170.16 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 130281891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).