(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane

C16H20O3 — CID 146166797

IUPAC(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane
SMILESC#CC[C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H20O3/c1-4-8-14(15-12-18-16(2,3)19-15)17-11-13-9-6-5-7-10-13/h1,5-7,9-10,14-15H,8,11-12H2,2-3H3/t14-,15+/m0/s1
InChIKeyNXSWQTVYEAYINT-LSDHHAIUSA-N
MW260.33 g/mol
LogP2.75
Rot. Bonds5

About (4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane

(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane (PubChem CID 146166797) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane
PubChem CID146166797
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane
SMILESC#CC[C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H20O3/c1-4-8-14(15-12-18-16(2,3)19-15)17-11-13-9-6-5-7-10-13/h1,5-7,9-10,14-15H,8,11-12H2,2-3H3/t14-,15+/m0/s1
InChIKeyNXSWQTVYEAYINT-LSDHHAIUSA-N
XLogP2.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
(3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one
CID 102361867
(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
CID 15311099
(4S)-4-[(2R,3S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypent-4-yn-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11080102
(4S)-4-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane
CID 140879278
(2R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-2-(hydroxymethyl)piperidin-4-ol
CID 16751307
(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol
CID 15385583
(4R)-2,2-dimethyl-4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-dioxolane
CID 71534406
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-ol
CID 134906102
4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane
CID 132577378
(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol
CID 11461711

Frequently Asked Questions

What is the IUPAC name of (4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane?
The IUPAC name of (4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane (CID 146166797) is (4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane.
What is the SMILES notation for (4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane?
The canonical SMILES for (4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane is C#CC[C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1.
What is the InChIKey of (4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane?
The InChIKey is NXSWQTVYEAYINT-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-8-14(15-12-18-16(2,3)19-15)17-11-13-9-6-5-7-10-13/h1,5-7,9-10,14-15H,8,11-12H2,2-3H3/t14-,15+/m0/s1.
What are the key properties of (4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane?
(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane has a molecular weight of 260.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane is sourced from PubChem (CID 146166797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).