(5S)-2,2-dimethyl-5-[(E,1S)-1-phenylbut-2-enyl]oxolane

C16H22O — CID 101378535

IUPAC(5S)-2,2-dimethyl-5-[(E,1S)-1-phenylbut-2-enyl]oxolane
SMILESC/C=C/[C@@H](c1ccccc1)[C@@H]1CCC(C)(C)O1
InChIInChI=1S/C16H22O/c1-4-8-14(13-9-6-5-7-10-13)15-11-12-16(2,3)17-15/h4-10,14-15H,11-12H2,1-3H3/b8-4+/t14-,15-/m0/s1
InChIKeyXNSBCWHCIGUUGY-GNKZJXQNSA-N
MW230.35 g/mol
LogP4.30
Rot. Bonds3

About (5S)-2,2-dimethyl-5-[(E,1S)-1-phenylbut-2-enyl]oxolane

(5S)-2,2-dimethyl-5-[(E,1S)-1-phenylbut-2-enyl]oxolane (PubChem CID 101378535) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is (5S)-2,2-dimethyl-5-[(E,1S)-1-phenylbut-2-enyl]oxolane.

Molecular Properties

Compound Name(5S)-2,2-dimethyl-5-[(E,1S)-1-phenylbut-2-enyl]oxolane
PubChem CID101378535
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name(5S)-2,2-dimethyl-5-[(E,1S)-1-phenylbut-2-enyl]oxolane
SMILESC/C=C/[C@@H](c1ccccc1)[C@@H]1CCC(C)(C)O1
InChIInChI=1S/C16H22O/c1-4-8-14(13-9-6-5-7-10-13)15-11-12-16(2,3)17-15/h4-10,14-15H,11-12H2,1-3H3/b8-4+/t14-,15-/m0/s1
InChIKeyXNSBCWHCIGUUGY-GNKZJXQNSA-N
XLogP4.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-(5,5-dimethyloxolan-2-yl)-2-methylpropan-1-ol
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2-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenol
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Frequently Asked Questions

What is the IUPAC name of (5S)-2,2-dimethyl-5-[(E,1S)-1-phenylbut-2-enyl]oxolane?
The IUPAC name of (5S)-2,2-dimethyl-5-[(E,1S)-1-phenylbut-2-enyl]oxolane (CID 101378535) is (5S)-2,2-dimethyl-5-[(E,1S)-1-phenylbut-2-enyl]oxolane.
What is the SMILES notation for (5S)-2,2-dimethyl-5-[(E,1S)-1-phenylbut-2-enyl]oxolane?
The canonical SMILES for (5S)-2,2-dimethyl-5-[(E,1S)-1-phenylbut-2-enyl]oxolane is C/C=C/[C@@H](c1ccccc1)[C@@H]1CCC(C)(C)O1.
What is the InChIKey of (5S)-2,2-dimethyl-5-[(E,1S)-1-phenylbut-2-enyl]oxolane?
The InChIKey is XNSBCWHCIGUUGY-GNKZJXQNSA-N. The full InChI is InChI=1S/C16H22O/c1-4-8-14(13-9-6-5-7-10-13)15-11-12-16(2,3)17-15/h4-10,14-15H,11-12H2,1-3H3/b8-4+/t14-,15-/m0/s1.
What are the key properties of (5S)-2,2-dimethyl-5-[(E,1S)-1-phenylbut-2-enyl]oxolane?
(5S)-2,2-dimethyl-5-[(E,1S)-1-phenylbut-2-enyl]oxolane has a molecular weight of 230.35 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,2-dimethyl-5-[(E,1S)-1-phenylbut-2-enyl]oxolane is sourced from PubChem (CID 101378535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).