(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol

C15H20O3 — CID 101024516

IUPAC(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol
SMILESC=C(C[C@H](O)[C@@H]1COC(C)(C)O1)c1ccccc1
InChIInChI=1S/C15H20O3/c1-11(12-7-5-4-6-8-12)9-13(16)14-10-17-15(2,3)18-14/h4-8,13-14,16H,1,9-10H2,2-3H3/t13-,14-/m0/s1
InChIKeyAPYNUSRMTBPETQ-KBPBESRZSA-N
MW248.32 g/mol
LogP2.60
Rot. Bonds4

About (1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol

(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol (PubChem CID 101024516) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol
PubChem CID101024516
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol
SMILESC=C(C[C@H](O)[C@@H]1COC(C)(C)O1)c1ccccc1
InChIInChI=1S/C15H20O3/c1-11(12-7-5-4-6-8-12)9-13(16)14-10-17-15(2,3)18-14/h4-8,13-14,16H,1,9-10H2,2-3H3/t13-,14-/m0/s1
InChIKeyAPYNUSRMTBPETQ-KBPBESRZSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol?
The IUPAC name of (1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol (CID 101024516) is (1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol.
What is the SMILES notation for (1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol?
The canonical SMILES for (1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol is C=C(C[C@H](O)[C@@H]1COC(C)(C)O1)c1ccccc1.
What is the InChIKey of (1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol?
The InChIKey is APYNUSRMTBPETQ-KBPBESRZSA-N. The full InChI is InChI=1S/C15H20O3/c1-11(12-7-5-4-6-8-12)9-13(16)14-10-17-15(2,3)18-14/h4-8,13-14,16H,1,9-10H2,2-3H3/t13-,14-/m0/s1.
What are the key properties of (1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol?
(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol has a molecular weight of 248.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol is sourced from PubChem (CID 101024516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).