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

C9H14O6 — CID 11287404

IUPACmethyl (3S,4S,5S,6S)-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-/m0/s1
InChIKeyVUQJXZNNVAWIKZ-XAMCCFCMSA-N
MW218.20 g/mol
LogP-1.80
Rot. Bonds2

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

methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate (PubChem CID 11287404) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate
PubChem CID11287404
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Namemethyl (3S,4S,5S,6S)-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-/m0/s1
InChIKeyVUQJXZNNVAWIKZ-XAMCCFCMSA-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 (3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate (CID 11287404) is methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3S,4S,5S,6S)-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 (3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate?
The InChIKey is VUQJXZNNVAWIKZ-XAMCCFCMSA-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-/m0/s1.
What are the key properties of methyl (3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate?
methyl (3S,4S,5S,6S)-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 (3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycyclohexene-1-carboxylate is sourced from PubChem (CID 11287404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).