(Z)-3-(2-bromophenyl)-2-[(2R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyprop-2-enoic acid

C16H19BrO6 — CID 163437827

IUPAC(Z)-3-(2-bromophenyl)-2-[(2R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyprop-2-enoic acid
SMILESC[C@H]1C[C@@H](O/C(=C\c2ccccc2Br)C(=O)O)O[C@@H](CO)[C@H]1O
InChIInChI=1S/C16H19BrO6/c1-9-6-14(23-13(8-18)15(9)19)22-12(16(20)21)7-10-4-2-3-5-11(10)17/h2-5,7,9,13-15,18-19H,6,8H2,1H3,(H,20,21)/b12-7-/t9-,13-,14-,15-/m0/s1
InChIKeyAVZQGOSDRCFONK-OUORZGDASA-N
MW387.23 g/mol
LogP2.00
Rot. Bonds5

About (Z)-3-(2-bromophenyl)-2-[(2R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyprop-2-enoic acid

(Z)-3-(2-bromophenyl)-2-[(2R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyprop-2-enoic acid (PubChem CID 163437827) has the molecular formula C16H19BrO6 and a molecular weight of 387.23 g/mol. Its IUPAC name is (Z)-3-(2-bromophenyl)-2-[(2R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2-bromophenyl)-2-[(2R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyprop-2-enoic acid
PubChem CID163437827
Molecular FormulaC16H19BrO6
Molecular Weight387.23 g/mol
Exact Mass386.04
IUPAC Name(Z)-3-(2-bromophenyl)-2-[(2R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyprop-2-enoic acid
SMILESC[C@H]1C[C@@H](O/C(=C\c2ccccc2Br)C(=O)O)O[C@@H](CO)[C@H]1O
InChIInChI=1S/C16H19BrO6/c1-9-6-14(23-13(8-18)15(9)19)22-12(16(20)21)7-10-4-2-3-5-11(10)17/h2-5,7,9,13-15,18-19H,6,8H2,1H3,(H,20,21)/b12-7-/t9-,13-,14-,15-/m0/s1
InChIKeyAVZQGOSDRCFONK-OUORZGDASA-N
XLogP2.00
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (Z)-3-(2-bromophenyl)-2-[(2R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyprop-2-enoic acid?
The IUPAC name of (Z)-3-(2-bromophenyl)-2-[(2R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyprop-2-enoic acid (CID 163437827) is (Z)-3-(2-bromophenyl)-2-[(2R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(2-bromophenyl)-2-[(2R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyprop-2-enoic acid?
The canonical SMILES for (Z)-3-(2-bromophenyl)-2-[(2R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyprop-2-enoic acid is C[C@H]1C[C@@H](O/C(=C\c2ccccc2Br)C(=O)O)O[C@@H](CO)[C@H]1O.
What is the InChIKey of (Z)-3-(2-bromophenyl)-2-[(2R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyprop-2-enoic acid?
The InChIKey is AVZQGOSDRCFONK-OUORZGDASA-N. The full InChI is InChI=1S/C16H19BrO6/c1-9-6-14(23-13(8-18)15(9)19)22-12(16(20)21)7-10-4-2-3-5-11(10)17/h2-5,7,9,13-15,18-19H,6,8H2,1H3,(H,20,21)/b12-7-/t9-,13-,14-,15-/m0/s1.
What are the key properties of (Z)-3-(2-bromophenyl)-2-[(2R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyprop-2-enoic acid?
(Z)-3-(2-bromophenyl)-2-[(2R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyprop-2-enoic acid has a molecular weight of 387.23 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromophenyl)-2-[(2R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyprop-2-enoic acid is sourced from PubChem (CID 163437827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).