(4S,5R)-4-[(3S)-hex-1-yn-3-yl]-5-phenyl-1,3-dioxolan-2-one

C15H16O3 — CID 10847881

IUPAC(4S,5R)-4-[(3S)-hex-1-yn-3-yl]-5-phenyl-1,3-dioxolan-2-one
SMILESC#C[C@H](CCC)[C@@H]1OC(=O)O[C@@H]1c1ccccc1
InChIInChI=1S/C15H16O3/c1-3-8-11(4-2)13-14(18-15(16)17-13)12-9-6-5-7-10-12/h2,5-7,9-11,13-14H,3,8H2,1H3/t11-,13+,14-/m1/s1
InChIKeyALPLZKBJRORPET-KWCYVHTRSA-N
MW244.29 g/mol
LogP3.31
Rot. Bonds4

About (4S,5R)-4-[(3S)-hex-1-yn-3-yl]-5-phenyl-1,3-dioxolan-2-one

(4S,5R)-4-[(3S)-hex-1-yn-3-yl]-5-phenyl-1,3-dioxolan-2-one (PubChem CID 10847881) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (4S,5R)-4-[(3S)-hex-1-yn-3-yl]-5-phenyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[(3S)-hex-1-yn-3-yl]-5-phenyl-1,3-dioxolan-2-one
PubChem CID10847881
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(4S,5R)-4-[(3S)-hex-1-yn-3-yl]-5-phenyl-1,3-dioxolan-2-one
SMILESC#C[C@H](CCC)[C@@H]1OC(=O)O[C@@H]1c1ccccc1
InChIInChI=1S/C15H16O3/c1-3-8-11(4-2)13-14(18-15(16)17-13)12-9-6-5-7-10-12/h2,5-7,9-11,13-14H,3,8H2,1H3/t11-,13+,14-/m1/s1
InChIKeyALPLZKBJRORPET-KWCYVHTRSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-(4-methylphenyl)-5-phenyl-1,3-dioxolan-2-one
CID 177461861
(3R,4R,5R)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile
CID 100998681
(3R,4R,5S)-2-oxo-5-pentan-2-yl-4-phenyloxolane-3-carbonitrile
CID 100998680
ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate
CID 124672191
4-[[(5-tert-butyl-2-oxo-1,3-dioxolan-4-yl)-hydroxymethoxy]methyl]-5-phenyl-1,3-dioxolan-2-one
CID 57127731
(4R,5R)-4-phenyl-5-(trifluoromethyl)-1,3-dioxolan-2-one
CID 11020742
2,2-dibutyl-4,5-diphenyl-1,3,2-dioxastannolane
CID 71346298
2-[(2S,3R)-2-(4-chlorophenyl)-3-ethynyl-5-oxomorpholin-4-yl]pentanoic acid
CID 118622971
2-ethyl-3-pentan-2-yl-5-phenylimidazolidin-4-one
CID 83239108
1-(3-phenyloxiran-2-yl)pentan-1-ol
CID 12642701
3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile
CID 118499354
N-hex-1-yn-3-yl-2-phenylcyclohexan-1-amine
CID 106227111

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(3S)-hex-1-yn-3-yl]-5-phenyl-1,3-dioxolan-2-one?
The IUPAC name of (4S,5R)-4-[(3S)-hex-1-yn-3-yl]-5-phenyl-1,3-dioxolan-2-one (CID 10847881) is (4S,5R)-4-[(3S)-hex-1-yn-3-yl]-5-phenyl-1,3-dioxolan-2-one.
What is the SMILES notation for (4S,5R)-4-[(3S)-hex-1-yn-3-yl]-5-phenyl-1,3-dioxolan-2-one?
The canonical SMILES for (4S,5R)-4-[(3S)-hex-1-yn-3-yl]-5-phenyl-1,3-dioxolan-2-one is C#C[C@H](CCC)[C@@H]1OC(=O)O[C@@H]1c1ccccc1.
What is the InChIKey of (4S,5R)-4-[(3S)-hex-1-yn-3-yl]-5-phenyl-1,3-dioxolan-2-one?
The InChIKey is ALPLZKBJRORPET-KWCYVHTRSA-N. The full InChI is InChI=1S/C15H16O3/c1-3-8-11(4-2)13-14(18-15(16)17-13)12-9-6-5-7-10-12/h2,5-7,9-11,13-14H,3,8H2,1H3/t11-,13+,14-/m1/s1.
What are the key properties of (4S,5R)-4-[(3S)-hex-1-yn-3-yl]-5-phenyl-1,3-dioxolan-2-one?
(4S,5R)-4-[(3S)-hex-1-yn-3-yl]-5-phenyl-1,3-dioxolan-2-one has a molecular weight of 244.29 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(3S)-hex-1-yn-3-yl]-5-phenyl-1,3-dioxolan-2-one is sourced from PubChem (CID 10847881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).