(Z,2S,6S)-7-chloro-1-phenylmethoxyhept-3-ene-2,6-diol

C14H19ClO3 — CID 10492308

IUPAC(Z,2S,6S)-7-chloro-1-phenylmethoxyhept-3-ene-2,6-diol
SMILESO[C@H](CCl)C/C=C\[C@H](O)COCc1ccccc1
InChIInChI=1S/C14H19ClO3/c15-9-13(16)7-4-8-14(17)11-18-10-12-5-2-1-3-6-12/h1-6,8,13-14,16-17H,7,9-11H2/b8-4-/t13-,14-/m0/s1
InChIKeyAWVBTEGWCRMBJG-GHGQEBASSA-N
MW270.76 g/mol
LogP2.11
Rot. Bonds8

About (Z,2S,6S)-7-chloro-1-phenylmethoxyhept-3-ene-2,6-diol

(Z,2S,6S)-7-chloro-1-phenylmethoxyhept-3-ene-2,6-diol (PubChem CID 10492308) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is (Z,2S,6S)-7-chloro-1-phenylmethoxyhept-3-ene-2,6-diol.

Molecular Properties

Compound Name(Z,2S,6S)-7-chloro-1-phenylmethoxyhept-3-ene-2,6-diol
PubChem CID10492308
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name(Z,2S,6S)-7-chloro-1-phenylmethoxyhept-3-ene-2,6-diol
SMILESO[C@H](CCl)C/C=C\[C@H](O)COCc1ccccc1
InChIInChI=1S/C14H19ClO3/c15-9-13(16)7-4-8-14(17)11-18-10-12-5-2-1-3-6-12/h1-6,8,13-14,16-17H,7,9-11H2/b8-4-/t13-,14-/m0/s1
InChIKeyAWVBTEGWCRMBJG-GHGQEBASSA-N
XLogP2.11
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (Z,2S,6S)-7-chloro-1-phenylmethoxyhept-3-ene-2,6-diol?
The IUPAC name of (Z,2S,6S)-7-chloro-1-phenylmethoxyhept-3-ene-2,6-diol (CID 10492308) is (Z,2S,6S)-7-chloro-1-phenylmethoxyhept-3-ene-2,6-diol.
What is the SMILES notation for (Z,2S,6S)-7-chloro-1-phenylmethoxyhept-3-ene-2,6-diol?
The canonical SMILES for (Z,2S,6S)-7-chloro-1-phenylmethoxyhept-3-ene-2,6-diol is O[C@H](CCl)C/C=C\[C@H](O)COCc1ccccc1.
What is the InChIKey of (Z,2S,6S)-7-chloro-1-phenylmethoxyhept-3-ene-2,6-diol?
The InChIKey is AWVBTEGWCRMBJG-GHGQEBASSA-N. The full InChI is InChI=1S/C14H19ClO3/c15-9-13(16)7-4-8-14(17)11-18-10-12-5-2-1-3-6-12/h1-6,8,13-14,16-17H,7,9-11H2/b8-4-/t13-,14-/m0/s1.
What are the key properties of (Z,2S,6S)-7-chloro-1-phenylmethoxyhept-3-ene-2,6-diol?
(Z,2S,6S)-7-chloro-1-phenylmethoxyhept-3-ene-2,6-diol has a molecular weight of 270.76 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,6S)-7-chloro-1-phenylmethoxyhept-3-ene-2,6-diol is sourced from PubChem (CID 10492308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).