1-[(2R,3S)-3-phenylmethoxyoxan-2-yl]oct-2-yn-1-ol

C20H28O3 — CID 101000915

IUPAC1-[(2R,3S)-3-phenylmethoxyoxan-2-yl]oct-2-yn-1-ol
SMILESCCCCCC#CC(O)[C@H]1OCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H28O3/c1-2-3-4-5-9-13-18(21)20-19(14-10-15-22-20)23-16-17-11-7-6-8-12-17/h6-8,11-12,18-21H,2-5,10,14-16H2,1H3/t18?,19-,20+/m0/s1
InChIKeyOKDSKABPABUGHM-NRRUETGQSA-N
MW316.44 g/mol
LogP3.70
Rot. Bonds7

About 1-[(2R,3S)-3-phenylmethoxyoxan-2-yl]oct-2-yn-1-ol

1-[(2R,3S)-3-phenylmethoxyoxan-2-yl]oct-2-yn-1-ol (PubChem CID 101000915) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-[(2R,3S)-3-phenylmethoxyoxan-2-yl]oct-2-yn-1-ol.

Molecular Properties

Compound Name1-[(2R,3S)-3-phenylmethoxyoxan-2-yl]oct-2-yn-1-ol
PubChem CID101000915
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name1-[(2R,3S)-3-phenylmethoxyoxan-2-yl]oct-2-yn-1-ol
SMILESCCCCCC#CC(O)[C@H]1OCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H28O3/c1-2-3-4-5-9-13-18(21)20-19(14-10-15-22-20)23-16-17-11-7-6-8-12-17/h6-8,11-12,18-21H,2-5,10,14-16H2,1H3/t18?,19-,20+/m0/s1
InChIKeyOKDSKABPABUGHM-NRRUETGQSA-N
XLogP3.70
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-phenylmethoxyoxan-2-yl]oct-2-yn-1-ol?
The IUPAC name of 1-[(2R,3S)-3-phenylmethoxyoxan-2-yl]oct-2-yn-1-ol (CID 101000915) is 1-[(2R,3S)-3-phenylmethoxyoxan-2-yl]oct-2-yn-1-ol.
What is the SMILES notation for 1-[(2R,3S)-3-phenylmethoxyoxan-2-yl]oct-2-yn-1-ol?
The canonical SMILES for 1-[(2R,3S)-3-phenylmethoxyoxan-2-yl]oct-2-yn-1-ol is CCCCCC#CC(O)[C@H]1OCCC[C@@H]1OCc1ccccc1.
What is the InChIKey of 1-[(2R,3S)-3-phenylmethoxyoxan-2-yl]oct-2-yn-1-ol?
The InChIKey is OKDSKABPABUGHM-NRRUETGQSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-3-4-5-9-13-18(21)20-19(14-10-15-22-20)23-16-17-11-7-6-8-12-17/h6-8,11-12,18-21H,2-5,10,14-16H2,1H3/t18?,19-,20+/m0/s1.
What are the key properties of 1-[(2R,3S)-3-phenylmethoxyoxan-2-yl]oct-2-yn-1-ol?
1-[(2R,3S)-3-phenylmethoxyoxan-2-yl]oct-2-yn-1-ol has a molecular weight of 316.44 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-phenylmethoxyoxan-2-yl]oct-2-yn-1-ol is sourced from PubChem (CID 101000915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).