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

C16H22O3 — CID 10923345

IUPAC(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-enyl]-1,3-dioxolane
SMILESC=CC[C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H22O3/c1-4-8-14(15-12-18-16(2,3)19-15)17-11-13-9-6-5-7-10-13/h4-7,9-10,14-15H,1,8,11-12H2,2-3H3/t14-,15+/m0/s1
InChIKeyACOTVAFHSYWWGS-LSDHHAIUSA-N
MW262.35 g/mol
LogP3.30
Rot. Bonds6

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

(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-enyl]-1,3-dioxolane (PubChem CID 10923345) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-enyl]-1,3-dioxolane
PubChem CID10923345
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-enyl]-1,3-dioxolane
SMILESC=CC[C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H22O3/c1-4-8-14(15-12-18-16(2,3)19-15)17-11-13-9-6-5-7-10-13/h4-7,9-10,14-15H,1,8,11-12H2,2-3H3/t14-,15+/m0/s1
InChIKeyACOTVAFHSYWWGS-LSDHHAIUSA-N
XLogP3.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-enyl]-1,3-dioxolane?
The IUPAC name of (4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-enyl]-1,3-dioxolane (CID 10923345) is (4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-enyl]-1,3-dioxolane.
What is the SMILES notation for (4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-enyl]-1,3-dioxolane?
The canonical SMILES for (4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-enyl]-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-enyl]-1,3-dioxolane?
The InChIKey is ACOTVAFHSYWWGS-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H22O3/c1-4-8-14(15-12-18-16(2,3)19-15)17-11-13-9-6-5-7-10-13/h4-7,9-10,14-15H,1,8,11-12H2,2-3H3/t14-,15+/m0/s1.
What are the key properties of (4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-enyl]-1,3-dioxolane?
(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-enyl]-1,3-dioxolane has a molecular weight of 262.35 g/mol, XLogP of 3.30, 6 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-enyl]-1,3-dioxolane is sourced from PubChem (CID 10923345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).