(3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylate

C16H15O7- — CID 25245116

IUPAC(3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylate
SMILESO=C(/C=C/c1ccc(O)cc1)O[C@@H]1CC(C(=O)[O-])=C[C@@H](O)[C@H]1O
InChIInChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/p-1/b6-3+/t12-,13-,15-/m1/s1
InChIKeyGVECSFFLZYNEBO-PDXJTRCTSA-M
MW319.29 g/mol
LogP-0.88
Rot. Bonds4

About (3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylate

(3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylate (PubChem CID 25245116) has the molecular formula C16H15O7- and a molecular weight of 319.29 g/mol. Its IUPAC name is (3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylate.

Molecular Properties

Compound Name(3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylate
PubChem CID25245116
Molecular FormulaC16H15O7-
Molecular Weight319.29 g/mol
Exact Mass319.08
IUPAC Name(3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylate
SMILESO=C(/C=C/c1ccc(O)cc1)O[C@@H]1CC(C(=O)[O-])=C[C@@H](O)[C@H]1O
InChIInChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/p-1/b6-3+/t12-,13-,15-/m1/s1
InChIKeyGVECSFFLZYNEBO-PDXJTRCTSA-M
XLogP-0.88
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylate?
The IUPAC name of (3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylate (CID 25245116) is (3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylate.
What is the SMILES notation for (3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylate?
The canonical SMILES for (3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylate is O=C(/C=C/c1ccc(O)cc1)O[C@@H]1CC(C(=O)[O-])=C[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylate?
The InChIKey is GVECSFFLZYNEBO-PDXJTRCTSA-M. The full InChI is InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/p-1/b6-3+/t12-,13-,15-/m1/s1.
What are the key properties of (3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylate?
(3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylate has a molecular weight of 319.29 g/mol, XLogP of -0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylate is sourced from PubChem (CID 25245116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).