(1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol

C18H20O5 — CID 102283772

IUPAC(1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol
SMILESC=CCc1ccc(O)c(-c2cc([C@H](O)[C@@H](O)CO)ccc2O)c1
InChIInChI=1S/C18H20O5/c1-2-3-11-4-6-15(20)13(8-11)14-9-12(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2/t17-,18-/m0/s1
InChIKeyBVHBMPTTZTZCCL-ROUUACIJSA-N
MW316.35 g/mol
LogP1.88
Rot. Bonds6

About (1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol

(1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol (PubChem CID 102283772) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is (1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol
PubChem CID102283772
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name(1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol
SMILESC=CCc1ccc(O)c(-c2cc([C@H](O)[C@@H](O)CO)ccc2O)c1
InChIInChI=1S/C18H20O5/c1-2-3-11-4-6-15(20)13(8-11)14-9-12(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2/t17-,18-/m0/s1
InChIKeyBVHBMPTTZTZCCL-ROUUACIJSA-N
XLogP1.88
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 72300
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CID 8398
Bisphenol C
CID 6620
Butylated hydroxymethylphenol
CID 6929
Enterodiol
CID 115089
4,4'-Isopropylidenedi-2,6-xylol
CID 79717
Phenol, 4,4'-cyclohexylidenebis[2-methyl-
CID 75386
[1,1'-Biphenyl]-2,2',4,4'-tetrol
CID 20387
Phenol, 4,4'-(1-methylethylidene)bis(2-(2-propen-1-yl)-
CID 74457
2,6-Bis((2-hydroxy-5-methylphenyl)methyl)-4-methylphenol
CID 74181

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol?
The IUPAC name of (1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol (CID 102283772) is (1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol.
What is the SMILES notation for (1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol?
The canonical SMILES for (1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol is C=CCc1ccc(O)c(-c2cc([C@H](O)[C@@H](O)CO)ccc2O)c1.
What is the InChIKey of (1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol?
The InChIKey is BVHBMPTTZTZCCL-ROUUACIJSA-N. The full InChI is InChI=1S/C18H20O5/c1-2-3-11-4-6-15(20)13(8-11)14-9-12(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2/t17-,18-/m0/s1.
What are the key properties of (1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol?
(1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol has a molecular weight of 316.35 g/mol, XLogP of 1.88, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol is sourced from PubChem (CID 102283772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).