(2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol

C26H33ClO4 — CID 23946800

IUPAC(2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccc(O)cc1Cl)CCC)[C@H](O)COCc1ccccc1
InChIInChI=1S/C26H33ClO4/c1-3-8-19(15-21-12-13-22(28)16-24(21)27)11-14-25(29)23(4-2)26(30)18-31-17-20-9-6-5-7-10-20/h4-7,9-10,12-13,15-16,23,25-26,28-30H,2-3,8,11,14,17-18H2,1H3/b19-15+/t23-,25-,26-/m1/s1
InChIKeyPACXRSPRRHMJDT-FTFQISLUSA-N
MW445.00 g/mol
LogP5.75
Rot. Bonds13

About (2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol

(2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol (PubChem CID 23946800) has the molecular formula C26H33ClO4 and a molecular weight of 445.00 g/mol. Its IUPAC name is (2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol
PubChem CID23946800
Molecular FormulaC26H33ClO4
Molecular Weight445.00 g/mol
Exact Mass444.21
IUPAC Name(2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccc(O)cc1Cl)CCC)[C@H](O)COCc1ccccc1
InChIInChI=1S/C26H33ClO4/c1-3-8-19(15-21-12-13-22(28)16-24(21)27)11-14-25(29)23(4-2)26(30)18-31-17-20-9-6-5-7-10-20/h4-7,9-10,12-13,15-16,23,25-26,28-30H,2-3,8,11,14,17-18H2,1H3/b19-15+/t23-,25-,26-/m1/s1
InChIKeyPACXRSPRRHMJDT-FTFQISLUSA-N
XLogP5.75
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.00
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,6E)-6-[(2-chloro-4-hydroxyphenyl)methylidene]-2-ethenyl-1-(4-nitrophenyl)nonane-1,3-diol
CID 23863005
(2R,3S,4R,7E)-3-ethenyl-7-[(2-hydroxyphenyl)methylidene]decane-2,4-diol
CID 23834664
3-chloro-4-[(E)-2-[2-[3-(3-phenoxyprop-1-en-2-yl)-2,5-dihydrofuran-2-yl]ethyl]pent-1-enyl]phenol
CID 23775761
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
1-phenylmethoxy-2-(phenylmethoxymethyl)pentan-3-ol
CID 11688242
ethyl (2S,3R,4R,7E)-3-ethenyl-2,4-dihydroxy-7-[(2-hydroxyphenyl)methylidene]nonanoate
CID 23890818
3-(phenylmethoxymethyl)heptan-4-ol
CID 11333834
(2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol
CID 13112316
(2R,3S,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-ol
CID 11827633
[(2S)-2-ethenylhexoxy]methylbenzene
CID 50898080
(2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol
CID 134934585
(2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol
CID 13355189

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol?
The IUPAC name of (2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol (CID 23946800) is (2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol.
What is the SMILES notation for (2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol?
The canonical SMILES for (2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol is C=C[C@H]([C@H](O)CC/C(=C/c1ccc(O)cc1Cl)CCC)[C@H](O)COCc1ccccc1.
What is the InChIKey of (2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol?
The InChIKey is PACXRSPRRHMJDT-FTFQISLUSA-N. The full InChI is InChI=1S/C26H33ClO4/c1-3-8-19(15-21-12-13-22(28)16-24(21)27)11-14-25(29)23(4-2)26(30)18-31-17-20-9-6-5-7-10-20/h4-7,9-10,12-13,15-16,23,25-26,28-30H,2-3,8,11,14,17-18H2,1H3/b19-15+/t23-,25-,26-/m1/s1.
What are the key properties of (2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol?
(2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol has a molecular weight of 445.00 g/mol, XLogP of 5.75, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol is sourced from PubChem (CID 23946800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).