(3R,4R,5R)-3,4-dihydroxy-5-phenylmethoxycyclohexene-1-carboxylic acid

C14H16O5 — CID 127050296

IUPAC(3R,4R,5R)-3,4-dihydroxy-5-phenylmethoxycyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C14H16O5/c15-11-6-10(14(17)18)7-12(13(11)16)19-8-9-4-2-1-3-5-9/h1-6,11-13,15-16H,7-8H2,(H,17,18)/t11-,12-,13-/m1/s1
InChIKeyFSZUONNMGKPDOK-JHJVBQTASA-N
MW264.28 g/mol
LogP0.71
Rot. Bonds4

About (3R,4R,5R)-3,4-dihydroxy-5-phenylmethoxycyclohexene-1-carboxylic acid

(3R,4R,5R)-3,4-dihydroxy-5-phenylmethoxycyclohexene-1-carboxylic acid (PubChem CID 127050296) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (3R,4R,5R)-3,4-dihydroxy-5-phenylmethoxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5R)-3,4-dihydroxy-5-phenylmethoxycyclohexene-1-carboxylic acid
PubChem CID127050296
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(3R,4R,5R)-3,4-dihydroxy-5-phenylmethoxycyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C14H16O5/c15-11-6-10(14(17)18)7-12(13(11)16)19-8-9-4-2-1-3-5-9/h1-6,11-13,15-16H,7-8H2,(H,17,18)/t11-,12-,13-/m1/s1
InChIKeyFSZUONNMGKPDOK-JHJVBQTASA-N
XLogP0.71
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3,4-dihydroxy-5-phenylmethoxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5R)-3,4-dihydroxy-5-phenylmethoxycyclohexene-1-carboxylic acid (CID 127050296) is (3R,4R,5R)-3,4-dihydroxy-5-phenylmethoxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5R)-3,4-dihydroxy-5-phenylmethoxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5R)-3,4-dihydroxy-5-phenylmethoxycyclohexene-1-carboxylic acid is O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OCc2ccccc2)C1.
What is the InChIKey of (3R,4R,5R)-3,4-dihydroxy-5-phenylmethoxycyclohexene-1-carboxylic acid?
The InChIKey is FSZUONNMGKPDOK-JHJVBQTASA-N. The full InChI is InChI=1S/C14H16O5/c15-11-6-10(14(17)18)7-12(13(11)16)19-8-9-4-2-1-3-5-9/h1-6,11-13,15-16H,7-8H2,(H,17,18)/t11-,12-,13-/m1/s1.
What are the key properties of (3R,4R,5R)-3,4-dihydroxy-5-phenylmethoxycyclohexene-1-carboxylic acid?
(3R,4R,5R)-3,4-dihydroxy-5-phenylmethoxycyclohexene-1-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3,4-dihydroxy-5-phenylmethoxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 127050296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).