(1R,7R,8R)-1-phenylpentadeca-2,4-diyne-1,7,8-triol

C21H28O3 — CID 46185433

IUPAC(1R,7R,8R)-1-phenylpentadeca-2,4-diyne-1,7,8-triol
SMILESCCCCCCC[C@@H](O)[C@H](O)CC#CC#C[C@H](O)c1ccccc1
InChIInChI=1S/C21H28O3/c1-2-3-4-5-10-16-20(23)21(24)17-12-7-11-15-19(22)18-13-8-6-9-14-18/h6,8-9,13-14,19-24H,2-5,10,16-17H2,1H3/t19-,20+,21+/m0/s1
InChIKeyAVLDNBQVIXMYBW-PWRODBHTSA-N
MW328.45 g/mol
LogP3.20
Rot. Bonds9

About (1R,7R,8R)-1-phenylpentadeca-2,4-diyne-1,7,8-triol

(1R,7R,8R)-1-phenylpentadeca-2,4-diyne-1,7,8-triol (PubChem CID 46185433) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (1R,7R,8R)-1-phenylpentadeca-2,4-diyne-1,7,8-triol.

Molecular Properties

Compound Name(1R,7R,8R)-1-phenylpentadeca-2,4-diyne-1,7,8-triol
PubChem CID46185433
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(1R,7R,8R)-1-phenylpentadeca-2,4-diyne-1,7,8-triol
SMILESCCCCCCC[C@@H](O)[C@H](O)CC#CC#C[C@H](O)c1ccccc1
InChIInChI=1S/C21H28O3/c1-2-3-4-5-10-16-20(23)21(24)17-12-7-11-15-19(22)18-13-8-6-9-14-18/h6,8-9,13-14,19-24H,2-5,10,16-17H2,1H3/t19-,20+,21+/m0/s1
InChIKeyAVLDNBQVIXMYBW-PWRODBHTSA-N
XLogP3.20
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7R,8R)-pentadeca-2,4-diyne-1,7,8-triol
CID 46185437
(3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol
CID 95359672
(Z)-1-phenyltridec-4-en-2,6-diyn-1-ol
CID 51031562
(1R)-1-phenyloctan-1-ol
CID 12794259
(9S,10S)-9,10-dihydroxyheptadeca-4,6-diyn-3-one
CID 163076687
1-phenylundeca-5,7-diyne-2,3,9-triol
CID 75166098
nonacosane-14,15-diol
CID 91509633
1,1-diphenyltetradecan-3-ol
CID 102298194
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
(2R)-2-phenylheptan-3-ol
CID 91322845
aniline;hexane-1,1-diol
CID 174683657

Frequently Asked Questions

What is the IUPAC name of (1R,7R,8R)-1-phenylpentadeca-2,4-diyne-1,7,8-triol?
The IUPAC name of (1R,7R,8R)-1-phenylpentadeca-2,4-diyne-1,7,8-triol (CID 46185433) is (1R,7R,8R)-1-phenylpentadeca-2,4-diyne-1,7,8-triol.
What is the SMILES notation for (1R,7R,8R)-1-phenylpentadeca-2,4-diyne-1,7,8-triol?
The canonical SMILES for (1R,7R,8R)-1-phenylpentadeca-2,4-diyne-1,7,8-triol is CCCCCCC[C@@H](O)[C@H](O)CC#CC#C[C@H](O)c1ccccc1.
What is the InChIKey of (1R,7R,8R)-1-phenylpentadeca-2,4-diyne-1,7,8-triol?
The InChIKey is AVLDNBQVIXMYBW-PWRODBHTSA-N. The full InChI is InChI=1S/C21H28O3/c1-2-3-4-5-10-16-20(23)21(24)17-12-7-11-15-19(22)18-13-8-6-9-14-18/h6,8-9,13-14,19-24H,2-5,10,16-17H2,1H3/t19-,20+,21+/m0/s1.
What are the key properties of (1R,7R,8R)-1-phenylpentadeca-2,4-diyne-1,7,8-triol?
(1R,7R,8R)-1-phenylpentadeca-2,4-diyne-1,7,8-triol has a molecular weight of 328.45 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,8R)-1-phenylpentadeca-2,4-diyne-1,7,8-triol is sourced from PubChem (CID 46185433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).