(2S,3S,4S)-3-ethenyl-4-[(3-methoxyphenyl)methyl]pentane-1,2,5-triol

C15H22O4 — CID 24769985

IUPAC(2S,3S,4S)-3-ethenyl-4-[(3-methoxyphenyl)methyl]pentane-1,2,5-triol
SMILESC=C[C@@H]([C@@H](CO)Cc1cccc(OC)c1)[C@H](O)CO
InChIInChI=1S/C15H22O4/c1-3-14(15(18)10-17)12(9-16)7-11-5-4-6-13(8-11)19-2/h3-6,8,12,14-18H,1,7,9-10H2,2H3/t12-,14+,15-/m1/s1
InChIKeyZEZMKJHTSRXZLW-VHDGCEQUSA-N
MW266.34 g/mol
LogP1.00
Rot. Bonds8

About (2S,3S,4S)-3-ethenyl-4-[(3-methoxyphenyl)methyl]pentane-1,2,5-triol

(2S,3S,4S)-3-ethenyl-4-[(3-methoxyphenyl)methyl]pentane-1,2,5-triol (PubChem CID 24769985) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2S,3S,4S)-3-ethenyl-4-[(3-methoxyphenyl)methyl]pentane-1,2,5-triol.

Molecular Properties

Compound Name(2S,3S,4S)-3-ethenyl-4-[(3-methoxyphenyl)methyl]pentane-1,2,5-triol
PubChem CID24769985
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(2S,3S,4S)-3-ethenyl-4-[(3-methoxyphenyl)methyl]pentane-1,2,5-triol
SMILESC=C[C@@H]([C@@H](CO)Cc1cccc(OC)c1)[C@H](O)CO
InChIInChI=1S/C15H22O4/c1-3-14(15(18)10-17)12(9-16)7-11-5-4-6-13(8-11)19-2/h3-6,8,12,14-18H,1,7,9-10H2,2H3/t12-,14+,15-/m1/s1
InChIKeyZEZMKJHTSRXZLW-VHDGCEQUSA-N
XLogP1.00
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.00
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

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(2S)-2-amino-3-(3-methoxyphenyl)propan-1-ol
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methoxymethane;(3-methoxyphenyl)methanol;prop-1-ene
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1-(3-methoxyphenyl)non-8-en-2-ol
CID 107008507
(3-methoxyphenyl)(113C)methanol
CID 11593446
5-(3-methoxyphenyl)-4-methylpentan-2-ol
CID 64721891
1-(3-methoxyphenyl)pentan-2-ol
CID 61261615
2-[(3-methoxyphenyl)methyl]-2-methylbut-3-en-1-ol
CID 102641849
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CID 63017891
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CID 66060150

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-ethenyl-4-[(3-methoxyphenyl)methyl]pentane-1,2,5-triol?
The IUPAC name of (2S,3S,4S)-3-ethenyl-4-[(3-methoxyphenyl)methyl]pentane-1,2,5-triol (CID 24769985) is (2S,3S,4S)-3-ethenyl-4-[(3-methoxyphenyl)methyl]pentane-1,2,5-triol.
What is the SMILES notation for (2S,3S,4S)-3-ethenyl-4-[(3-methoxyphenyl)methyl]pentane-1,2,5-triol?
The canonical SMILES for (2S,3S,4S)-3-ethenyl-4-[(3-methoxyphenyl)methyl]pentane-1,2,5-triol is C=C[C@@H]([C@@H](CO)Cc1cccc(OC)c1)[C@H](O)CO.
What is the InChIKey of (2S,3S,4S)-3-ethenyl-4-[(3-methoxyphenyl)methyl]pentane-1,2,5-triol?
The InChIKey is ZEZMKJHTSRXZLW-VHDGCEQUSA-N. The full InChI is InChI=1S/C15H22O4/c1-3-14(15(18)10-17)12(9-16)7-11-5-4-6-13(8-11)19-2/h3-6,8,12,14-18H,1,7,9-10H2,2H3/t12-,14+,15-/m1/s1.
What are the key properties of (2S,3S,4S)-3-ethenyl-4-[(3-methoxyphenyl)methyl]pentane-1,2,5-triol?
(2S,3S,4S)-3-ethenyl-4-[(3-methoxyphenyl)methyl]pentane-1,2,5-triol has a molecular weight of 266.34 g/mol, XLogP of 1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-ethenyl-4-[(3-methoxyphenyl)methyl]pentane-1,2,5-triol is sourced from PubChem (CID 24769985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).