2-hydroxyethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hex-4-enoate

C21H29ClO6 — CID 44546478

IUPAC2-hydroxyethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hex-4-enoate
SMILESO=C(CC/C=C\C[C@@H]1[C@@H](COc2ccc(CO)cc2)[C@H](O)C[C@H]1Cl)OCCO
InChIInChI=1S/C21H29ClO6/c22-19-12-20(25)18(14-28-16-8-6-15(13-24)7-9-16)17(19)4-2-1-3-5-21(26)27-11-10-23/h1-2,6-9,17-20,23-25H,3-5,10-14H2/b2-1-/t17-,18-,19-,20-/m1/s1
InChIKeyOWOBEOUSFMLBKT-TWOBBOKPSA-N
MW412.91 g/mol
LogP2.42
Rot. Bonds11

About 2-hydroxyethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hex-4-enoate

2-hydroxyethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hex-4-enoate (PubChem CID 44546478) has the molecular formula C21H29ClO6 and a molecular weight of 412.91 g/mol. Its IUPAC name is 2-hydroxyethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hex-4-enoate.

Molecular Properties

Compound Name2-hydroxyethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hex-4-enoate
PubChem CID44546478
Molecular FormulaC21H29ClO6
Molecular Weight412.91 g/mol
Exact Mass412.17
IUPAC Name2-hydroxyethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hex-4-enoate
SMILESO=C(CC/C=C\C[C@@H]1[C@@H](COc2ccc(CO)cc2)[C@H](O)C[C@H]1Cl)OCCO
InChIInChI=1S/C21H29ClO6/c22-19-12-20(25)18(14-28-16-8-6-15(13-24)7-9-16)17(19)4-2-1-3-5-21(26)27-11-10-23/h1-2,6-9,17-20,23-25H,3-5,10-14H2/b2-1-/t17-,18-,19-,20-/m1/s1
InChIKeyOWOBEOUSFMLBKT-TWOBBOKPSA-N
XLogP2.42
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hex-4-enoate?
The IUPAC name of 2-hydroxyethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hex-4-enoate (CID 44546478) is 2-hydroxyethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hex-4-enoate.
What is the SMILES notation for 2-hydroxyethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hex-4-enoate?
The canonical SMILES for 2-hydroxyethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hex-4-enoate is O=C(CC/C=C\C[C@@H]1[C@@H](COc2ccc(CO)cc2)[C@H](O)C[C@H]1Cl)OCCO.
What is the InChIKey of 2-hydroxyethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hex-4-enoate?
The InChIKey is OWOBEOUSFMLBKT-TWOBBOKPSA-N. The full InChI is InChI=1S/C21H29ClO6/c22-19-12-20(25)18(14-28-16-8-6-15(13-24)7-9-16)17(19)4-2-1-3-5-21(26)27-11-10-23/h1-2,6-9,17-20,23-25H,3-5,10-14H2/b2-1-/t17-,18-,19-,20-/m1/s1.
What are the key properties of 2-hydroxyethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hex-4-enoate?
2-hydroxyethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hex-4-enoate has a molecular weight of 412.91 g/mol, XLogP of 2.42, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hex-4-enoate is sourced from PubChem (CID 44546478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).