(1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol

C15H20O3 — CID 10922889

IUPAC(1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]1c1ccccc1
InChIInChI=1S/C15H20O3/c1-4-8-12(16)14-13(17-15(2,3)18-14)11-9-6-5-7-10-11/h4-7,9-10,12-14,16H,1,8H2,2-3H3/t12-,13-,14+/m1/s1
InChIKeyWMDJWYNHTPSUHS-MCIONIFRSA-N
MW248.32 g/mol
LogP2.82
Rot. Bonds4

About (1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol

(1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol (PubChem CID 10922889) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol
PubChem CID10922889
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]1c1ccccc1
InChIInChI=1S/C15H20O3/c1-4-8-12(16)14-13(17-15(2,3)18-14)11-9-6-5-7-10-11/h4-7,9-10,12-14,16H,1,8H2,2-3H3/t12-,13-,14+/m1/s1
InChIKeyWMDJWYNHTPSUHS-MCIONIFRSA-N
XLogP2.82
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
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 (1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol?
The IUPAC name of (1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol (CID 10922889) is (1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol.
What is the SMILES notation for (1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol?
The canonical SMILES for (1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol is C=CC[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]1c1ccccc1.
What is the InChIKey of (1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol?
The InChIKey is WMDJWYNHTPSUHS-MCIONIFRSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-8-12(16)14-13(17-15(2,3)18-14)11-9-6-5-7-10-11/h4-7,9-10,12-14,16H,1,8H2,2-3H3/t12-,13-,14+/m1/s1.
What are the key properties of (1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol?
(1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol has a molecular weight of 248.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol is sourced from PubChem (CID 10922889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).