(2S,3S,4E,6E)-7-phenyl-1-phenylmethoxyhepta-4,6-diene-2,3-diol

C20H22O3 — CID 10542988

IUPAC(2S,3S,4E,6E)-7-phenyl-1-phenylmethoxyhepta-4,6-diene-2,3-diol
SMILESO[C@@H](/C=C/C=C/c1ccccc1)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C20H22O3/c21-19(14-8-7-11-17-9-3-1-4-10-17)20(22)16-23-15-18-12-5-2-6-13-18/h1-14,19-22H,15-16H2/b11-7+,14-8+/t19-,20-/m0/s1
InChIKeySTUIQSFENBPBLQ-VWTYLBPOSA-N
MW310.39 g/mol
LogP3.19
Rot. Bonds8

About (2S,3S,4E,6E)-7-phenyl-1-phenylmethoxyhepta-4,6-diene-2,3-diol

(2S,3S,4E,6E)-7-phenyl-1-phenylmethoxyhepta-4,6-diene-2,3-diol (PubChem CID 10542988) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (2S,3S,4E,6E)-7-phenyl-1-phenylmethoxyhepta-4,6-diene-2,3-diol.

Molecular Properties

Compound Name(2S,3S,4E,6E)-7-phenyl-1-phenylmethoxyhepta-4,6-diene-2,3-diol
PubChem CID10542988
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(2S,3S,4E,6E)-7-phenyl-1-phenylmethoxyhepta-4,6-diene-2,3-diol
SMILESO[C@@H](/C=C/C=C/c1ccccc1)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C20H22O3/c21-19(14-8-7-11-17-9-3-1-4-10-17)20(22)16-23-15-18-12-5-2-6-13-18/h1-14,19-22H,15-16H2/b11-7+,14-8+/t19-,20-/m0/s1
InChIKeySTUIQSFENBPBLQ-VWTYLBPOSA-N
XLogP3.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 102162487
(Z,2S,3R)-2-methyl-1-phenylmethoxyhex-4-en-3-ol
CID 66827710
1-phenylmethoxy-4-(4-phenylmethoxyphenyl)but-3-en-2-ol
CID 70426552
2-phenylmethoxyethane-1,1-diol
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(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2R,3S)-3-amino-1,4-bis(phenylmethoxy)butan-2-ol
CID 10881156
(2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol
CID 101083353
(3S,4E,6E)-1,7-diphenylhepta-4,6-dien-3-ol
CID 5324474
(2R,3S,4R)-5-phenylmethoxy-2-selanylpentane-1,3,4-triol
CID 154270817
(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid
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CID 13112308

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4E,6E)-7-phenyl-1-phenylmethoxyhepta-4,6-diene-2,3-diol?
The IUPAC name of (2S,3S,4E,6E)-7-phenyl-1-phenylmethoxyhepta-4,6-diene-2,3-diol (CID 10542988) is (2S,3S,4E,6E)-7-phenyl-1-phenylmethoxyhepta-4,6-diene-2,3-diol.
What is the SMILES notation for (2S,3S,4E,6E)-7-phenyl-1-phenylmethoxyhepta-4,6-diene-2,3-diol?
The canonical SMILES for (2S,3S,4E,6E)-7-phenyl-1-phenylmethoxyhepta-4,6-diene-2,3-diol is O[C@@H](/C=C/C=C/c1ccccc1)[C@@H](O)COCc1ccccc1.
What is the InChIKey of (2S,3S,4E,6E)-7-phenyl-1-phenylmethoxyhepta-4,6-diene-2,3-diol?
The InChIKey is STUIQSFENBPBLQ-VWTYLBPOSA-N. The full InChI is InChI=1S/C20H22O3/c21-19(14-8-7-11-17-9-3-1-4-10-17)20(22)16-23-15-18-12-5-2-6-13-18/h1-14,19-22H,15-16H2/b11-7+,14-8+/t19-,20-/m0/s1.
What are the key properties of (2S,3S,4E,6E)-7-phenyl-1-phenylmethoxyhepta-4,6-diene-2,3-diol?
(2S,3S,4E,6E)-7-phenyl-1-phenylmethoxyhepta-4,6-diene-2,3-diol has a molecular weight of 310.39 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4E,6E)-7-phenyl-1-phenylmethoxyhepta-4,6-diene-2,3-diol is sourced from PubChem (CID 10542988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).