(2S,5S)-2-tert-butyl-5-[(2R)-4-oxohexan-2-yl]-5-phenyl-1,3-dioxolan-4-one

C19H26O4 — CID 11461304

IUPAC(2S,5S)-2-tert-butyl-5-[(2R)-4-oxohexan-2-yl]-5-phenyl-1,3-dioxolan-4-one
SMILESCCC(=O)C[C@@H](C)[C@@]1(c2ccccc2)O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C19H26O4/c1-6-15(20)12-13(2)19(14-10-8-7-9-11-14)16(21)22-17(23-19)18(3,4)5/h7-11,13,17H,6,12H2,1-5H3/t13-,17-,19+/m1/s1
InChIKeyZYXVNHDLQCVYMZ-XVSDVWIESA-N
MW318.41 g/mol
LogP3.83
Rot. Bonds5

About (2S,5S)-2-tert-butyl-5-[(2R)-4-oxohexan-2-yl]-5-phenyl-1,3-dioxolan-4-one

(2S,5S)-2-tert-butyl-5-[(2R)-4-oxohexan-2-yl]-5-phenyl-1,3-dioxolan-4-one (PubChem CID 11461304) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (2S,5S)-2-tert-butyl-5-[(2R)-4-oxohexan-2-yl]-5-phenyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5S)-2-tert-butyl-5-[(2R)-4-oxohexan-2-yl]-5-phenyl-1,3-dioxolan-4-one
PubChem CID11461304
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(2S,5S)-2-tert-butyl-5-[(2R)-4-oxohexan-2-yl]-5-phenyl-1,3-dioxolan-4-one
SMILESCCC(=O)C[C@@H](C)[C@@]1(c2ccccc2)O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C19H26O4/c1-6-15(20)12-13(2)19(14-10-8-7-9-11-14)16(21)22-17(23-19)18(3,4)5/h7-11,13,17H,6,12H2,1-5H3/t13-,17-,19+/m1/s1
InChIKeyZYXVNHDLQCVYMZ-XVSDVWIESA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,5S)-2-tert-butyl-5-[(2R)-4-oxohexan-2-yl]-5-phenyl-1,3-dioxolan-4-one with MolForge

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Related Compounds

2-Furoic acid, tetrahydro-5-oxo-2-phenyl-, sodium salt
CID 23708901
Methyl 2-(1-methoxy-1-oxo-2-phenylpropan-2-yl)oxy-2-methylpropanoate
CID 12282954
(2R,5R)-2-tert-butyl-5-(3,3-difluorocyclopentyl)-5-phenyl-1,3-dioxolan-4-one
CID 67565248
(5S)-2,2-Dimethyl-5-phenyl-1,3-dioxolan-4-one
CID 11745469
[(3R,4S,5R)-3-acetyl-5-acetyloxy-4-methyl-2-oxooxolan-3-yl] benzoate
CID 44377598
2,2-Dimethyl-5-phenyl-1,3-dioxolan-4-one
CID 236010
(2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one
CID 101465855
(2S,5S)-2-tert-butyl-5-phenyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one
CID 101465856
(4r)-6-Methylidene-8-diethoxyoctan-4-yl (2r)-2-methoxy-2-phenyl-3,3,3-trifluoropropionate
CID 129757709
methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate
CID 134971263
methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypent-2-enoate
CID 134971264
[(2S,3S,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 139116729

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-tert-butyl-5-[(2R)-4-oxohexan-2-yl]-5-phenyl-1,3-dioxolan-4-one?
The IUPAC name of (2S,5S)-2-tert-butyl-5-[(2R)-4-oxohexan-2-yl]-5-phenyl-1,3-dioxolan-4-one (CID 11461304) is (2S,5S)-2-tert-butyl-5-[(2R)-4-oxohexan-2-yl]-5-phenyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5S)-2-tert-butyl-5-[(2R)-4-oxohexan-2-yl]-5-phenyl-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5S)-2-tert-butyl-5-[(2R)-4-oxohexan-2-yl]-5-phenyl-1,3-dioxolan-4-one is CCC(=O)C[C@@H](C)[C@@]1(c2ccccc2)O[C@H](C(C)(C)C)OC1=O.
What is the InChIKey of (2S,5S)-2-tert-butyl-5-[(2R)-4-oxohexan-2-yl]-5-phenyl-1,3-dioxolan-4-one?
The InChIKey is ZYXVNHDLQCVYMZ-XVSDVWIESA-N. The full InChI is InChI=1S/C19H26O4/c1-6-15(20)12-13(2)19(14-10-8-7-9-11-14)16(21)22-17(23-19)18(3,4)5/h7-11,13,17H,6,12H2,1-5H3/t13-,17-,19+/m1/s1.
What are the key properties of (2S,5S)-2-tert-butyl-5-[(2R)-4-oxohexan-2-yl]-5-phenyl-1,3-dioxolan-4-one?
(2S,5S)-2-tert-butyl-5-[(2R)-4-oxohexan-2-yl]-5-phenyl-1,3-dioxolan-4-one has a molecular weight of 318.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-tert-butyl-5-[(2R)-4-oxohexan-2-yl]-5-phenyl-1,3-dioxolan-4-one is sourced from PubChem (CID 11461304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).