(5S,6S)-5-(1-carboxylatoethenoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylate

C10H8O6-2 — CID 5460580

IUPAC(5S,6S)-5-(1-carboxylatoethenoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylate
SMILESC=C(O[C@H]1C=CC=C(C(=O)[O-])[C@@H]1O)C(=O)[O-]
InChIInChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1
InChIKeyNTGWPRCCOQCMGE-YUMQZZPRSA-L
MW224.17 g/mol
LogP-2.76
Rot. Bonds4

About (5S,6S)-5-(1-carboxylatoethenoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylate

(5S,6S)-5-(1-carboxylatoethenoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 5460580) has the molecular formula C10H8O6-2 and a molecular weight of 224.17 g/mol. Its IUPAC name is (5S,6S)-5-(1-carboxylatoethenoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name(5S,6S)-5-(1-carboxylatoethenoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylate
PubChem CID5460580
Molecular FormulaC10H8O6-2
Molecular Weight224.17 g/mol
Exact Mass224.03
IUPAC Name(5S,6S)-5-(1-carboxylatoethenoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylate
SMILESC=C(O[C@H]1C=CC=C(C(=O)[O-])[C@@H]1O)C(=O)[O-]
InChIInChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1
InChIKeyNTGWPRCCOQCMGE-YUMQZZPRSA-L
XLogP-2.76
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 5-2.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-(1-carboxylatoethenoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of (5S,6S)-5-(1-carboxylatoethenoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylate (CID 5460580) is (5S,6S)-5-(1-carboxylatoethenoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for (5S,6S)-5-(1-carboxylatoethenoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for (5S,6S)-5-(1-carboxylatoethenoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylate is C=C(O[C@H]1C=CC=C(C(=O)[O-])[C@@H]1O)C(=O)[O-].
What is the InChIKey of (5S,6S)-5-(1-carboxylatoethenoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is NTGWPRCCOQCMGE-YUMQZZPRSA-L. The full InChI is InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1.
What are the key properties of (5S,6S)-5-(1-carboxylatoethenoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylate?
(5S,6S)-5-(1-carboxylatoethenoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 224.17 g/mol, XLogP of -2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-(1-carboxylatoethenoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 5460580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).