4-[(2R,3R)-3-phenylmethoxyoxan-2-yl]but-3-yn-2-ol

C16H20O3 — CID 10945177

IUPAC4-[(2R,3R)-3-phenylmethoxyoxan-2-yl]but-3-yn-2-ol
SMILESCC(O)C#C[C@H]1OCCC[C@H]1OCc1ccccc1
InChIInChI=1S/C16H20O3/c1-13(17)9-10-16-15(8-5-11-18-16)19-12-14-6-3-2-4-7-14/h2-4,6-7,13,15-17H,5,8,11-12H2,1H3/t13?,15-,16-/m1/s1
InChIKeySVVCJQBWOBCAIZ-GNHXQJIDSA-N
MW260.33 g/mol
LogP2.13
Rot. Bonds3

About 4-[(2R,3R)-3-phenylmethoxyoxan-2-yl]but-3-yn-2-ol

4-[(2R,3R)-3-phenylmethoxyoxan-2-yl]but-3-yn-2-ol (PubChem CID 10945177) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 4-[(2R,3R)-3-phenylmethoxyoxan-2-yl]but-3-yn-2-ol.

Molecular Properties

Compound Name4-[(2R,3R)-3-phenylmethoxyoxan-2-yl]but-3-yn-2-ol
PubChem CID10945177
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name4-[(2R,3R)-3-phenylmethoxyoxan-2-yl]but-3-yn-2-ol
SMILESCC(O)C#C[C@H]1OCCC[C@H]1OCc1ccccc1
InChIInChI=1S/C16H20O3/c1-13(17)9-10-16-15(8-5-11-18-16)19-12-14-6-3-2-4-7-14/h2-4,6-7,13,15-17H,5,8,11-12H2,1H3/t13?,15-,16-/m1/s1
InChIKeySVVCJQBWOBCAIZ-GNHXQJIDSA-N
XLogP2.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2R,3R)-3-phenylmethoxyoxan-2-yl]but-3-yn-2-ol with MolForge

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Related Compounds

(3S)-3-phenylmethoxyoxan-2-ol
CID 10608436
(2R,3R)-2-methoxy-3-phenylmethoxyoxane
CID 139918795
1-[(2R,3S)-3-phenylmethoxyoxan-2-yl]oct-2-yn-1-ol
CID 101000915
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
(4aS,6R,7R,9aR)-6-(2-phenylethynyl)-7-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine
CID 138970902
(3S)-2-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethynyl]-3-phenylmethoxyoxan-2-ol
CID 10503562
cis-(1R,2S)-2-phenylmethoxycyclohexan-1-ol
CID 10262402
benzyl N-[(2S,3S)-3-phenylmethoxyoxan-2-yl]carbamate
CID 102510511
2-phenylmethoxy-N-propan-2-ylcyclohexan-1-amine
CID 21034227
(2S)-2-phenylmethoxy-N-propan-2-ylcyclohexan-1-amine
CID 58651111
[(1R,2S)-2-methylcyclohexyl]oxymethylbenzene
CID 168960565
trans-(1R,2R)-N-methyl-2-phenylmethoxycyclopentan-1-amine
CID 58216107

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-3-phenylmethoxyoxan-2-yl]but-3-yn-2-ol?
The IUPAC name of 4-[(2R,3R)-3-phenylmethoxyoxan-2-yl]but-3-yn-2-ol (CID 10945177) is 4-[(2R,3R)-3-phenylmethoxyoxan-2-yl]but-3-yn-2-ol.
What is the SMILES notation for 4-[(2R,3R)-3-phenylmethoxyoxan-2-yl]but-3-yn-2-ol?
The canonical SMILES for 4-[(2R,3R)-3-phenylmethoxyoxan-2-yl]but-3-yn-2-ol is CC(O)C#C[C@H]1OCCC[C@H]1OCc1ccccc1.
What is the InChIKey of 4-[(2R,3R)-3-phenylmethoxyoxan-2-yl]but-3-yn-2-ol?
The InChIKey is SVVCJQBWOBCAIZ-GNHXQJIDSA-N. The full InChI is InChI=1S/C16H20O3/c1-13(17)9-10-16-15(8-5-11-18-16)19-12-14-6-3-2-4-7-14/h2-4,6-7,13,15-17H,5,8,11-12H2,1H3/t13?,15-,16-/m1/s1.
What are the key properties of 4-[(2R,3R)-3-phenylmethoxyoxan-2-yl]but-3-yn-2-ol?
4-[(2R,3R)-3-phenylmethoxyoxan-2-yl]but-3-yn-2-ol has a molecular weight of 260.33 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-3-phenylmethoxyoxan-2-yl]but-3-yn-2-ol is sourced from PubChem (CID 10945177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).