methyl (3R,5R)-3,5-dihydroxycyclohexene-1-carboxylate

C8H12O4 — CID 102245358

IUPACmethyl (3R,5R)-3,5-dihydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](O)C[C@H](O)C1
InChIInChI=1S/C8H12O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2,6-7,9-10H,3-4H2,1H3/t6-,7+/m0/s1
InChIKeyFEFNGZXKDZBHPZ-NKWVEPMBSA-N
MW172.18 g/mol
LogP-0.40
Rot. Bonds1

About methyl (3R,5R)-3,5-dihydroxycyclohexene-1-carboxylate

methyl (3R,5R)-3,5-dihydroxycyclohexene-1-carboxylate (PubChem CID 102245358) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl (3R,5R)-3,5-dihydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5R)-3,5-dihydroxycyclohexene-1-carboxylate
PubChem CID102245358
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl (3R,5R)-3,5-dihydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](O)C[C@H](O)C1
InChIInChI=1S/C8H12O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2,6-7,9-10H,3-4H2,1H3/t6-,7+/m0/s1
InChIKeyFEFNGZXKDZBHPZ-NKWVEPMBSA-N
XLogP-0.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-3,5-dihydroxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,5R)-3,5-dihydroxycyclohexene-1-carboxylate (CID 102245358) is methyl (3R,5R)-3,5-dihydroxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,5R)-3,5-dihydroxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,5R)-3,5-dihydroxycyclohexene-1-carboxylate is COC(=O)C1=C[C@H](O)C[C@H](O)C1.
What is the InChIKey of methyl (3R,5R)-3,5-dihydroxycyclohexene-1-carboxylate?
The InChIKey is FEFNGZXKDZBHPZ-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H12O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2,6-7,9-10H,3-4H2,1H3/t6-,7+/m0/s1.
What are the key properties of methyl (3R,5R)-3,5-dihydroxycyclohexene-1-carboxylate?
methyl (3R,5R)-3,5-dihydroxycyclohexene-1-carboxylate has a molecular weight of 172.18 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-3,5-dihydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 102245358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).