methyl (3R,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate

C9H14O6 — CID 24744626

IUPACmethyl (3R,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC
InChIInChI=1S/C9H14O6/c1-14-8-4(9(13)15-2)3-5(10)6(11)7(8)12/h3,5-8,10-12H,1-2H3/t5-,6-,7-,8-/m1/s1
InChIKeyVUQJXZNNVAWIKZ-WCTZXXKLSA-N
MW218.20 g/mol
LogP-1.80
Rot. Bonds2

About methyl (3R,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate

methyl (3R,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate (PubChem CID 24744626) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is methyl (3R,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate
PubChem CID24744626
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Namemethyl (3R,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC
InChIInChI=1S/C9H14O6/c1-14-8-4(9(13)15-2)3-5(10)6(11)7(8)12/h3,5-8,10-12H,1-2H3/t5-,6-,7-,8-/m1/s1
InChIKeyVUQJXZNNVAWIKZ-WCTZXXKLSA-N
XLogP-1.80
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-1.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate (CID 24744626) is methyl (3R,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate is COC(=O)C1=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC.
What is the InChIKey of methyl (3R,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate?
The InChIKey is VUQJXZNNVAWIKZ-WCTZXXKLSA-N. The full InChI is InChI=1S/C9H14O6/c1-14-8-4(9(13)15-2)3-5(10)6(11)7(8)12/h3,5-8,10-12H,1-2H3/t5-,6-,7-,8-/m1/s1.
What are the key properties of methyl (3R,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate?
methyl (3R,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate has a molecular weight of 218.20 g/mol, XLogP of -1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate is sourced from PubChem (CID 24744626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).