(4S,5S)-4-(2-phenylethynyl)-5-(phenylmethoxymethyl)-1,3-dioxolan-2-one

C19H16O4 — CID 11141353

IUPAC(4S,5S)-4-(2-phenylethynyl)-5-(phenylmethoxymethyl)-1,3-dioxolan-2-one
SMILESO=C1O[C@@H](C#Cc2ccccc2)[C@H](COCc2ccccc2)O1
InChIInChI=1S/C19H16O4/c20-19-22-17(12-11-15-7-3-1-4-8-15)18(23-19)14-21-13-16-9-5-2-6-10-16/h1-10,17-18H,13-14H2/t17-,18-/m0/s1
InChIKeyHZKHNVADLJJKAV-ROUUACIJSA-N
MW308.33 g/mol
LogP3.16
Rot. Bonds4

About (4S,5S)-4-(2-phenylethynyl)-5-(phenylmethoxymethyl)-1,3-dioxolan-2-one

(4S,5S)-4-(2-phenylethynyl)-5-(phenylmethoxymethyl)-1,3-dioxolan-2-one (PubChem CID 11141353) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is (4S,5S)-4-(2-phenylethynyl)-5-(phenylmethoxymethyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-(2-phenylethynyl)-5-(phenylmethoxymethyl)-1,3-dioxolan-2-one
PubChem CID11141353
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name(4S,5S)-4-(2-phenylethynyl)-5-(phenylmethoxymethyl)-1,3-dioxolan-2-one
SMILESO=C1O[C@@H](C#Cc2ccccc2)[C@H](COCc2ccccc2)O1
InChIInChI=1S/C19H16O4/c20-19-22-17(12-11-15-7-3-1-4-8-15)18(23-19)14-21-13-16-9-5-2-6-10-16/h1-10,17-18H,13-14H2/t17-,18-/m0/s1
InChIKeyHZKHNVADLJJKAV-ROUUACIJSA-N
XLogP3.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R)-5-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 170424383
(2S,3S,4R,5R,6R)-2-[2-[3,5-bis[2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101066445
(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one
CID 134988868
(3R)-2-ethyl-3-(phenylmethoxymethyl)oxirane
CID 165104713
(3R,4S,5S)-3,4-dimethyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 166718283
(2R,3aR,6R,6aR)-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 129385478
(4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one
CID 11390632
3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 71242586
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
3-phenyl-1-[4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]prop-2-yn-1-one
CID 135078072
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(2-phenylethynyl)-5-(phenylmethoxymethyl)-1,3-dioxolan-2-one?
The IUPAC name of (4S,5S)-4-(2-phenylethynyl)-5-(phenylmethoxymethyl)-1,3-dioxolan-2-one (CID 11141353) is (4S,5S)-4-(2-phenylethynyl)-5-(phenylmethoxymethyl)-1,3-dioxolan-2-one.
What is the SMILES notation for (4S,5S)-4-(2-phenylethynyl)-5-(phenylmethoxymethyl)-1,3-dioxolan-2-one?
The canonical SMILES for (4S,5S)-4-(2-phenylethynyl)-5-(phenylmethoxymethyl)-1,3-dioxolan-2-one is O=C1O[C@@H](C#Cc2ccccc2)[C@H](COCc2ccccc2)O1.
What is the InChIKey of (4S,5S)-4-(2-phenylethynyl)-5-(phenylmethoxymethyl)-1,3-dioxolan-2-one?
The InChIKey is HZKHNVADLJJKAV-ROUUACIJSA-N. The full InChI is InChI=1S/C19H16O4/c20-19-22-17(12-11-15-7-3-1-4-8-15)18(23-19)14-21-13-16-9-5-2-6-10-16/h1-10,17-18H,13-14H2/t17-,18-/m0/s1.
What are the key properties of (4S,5S)-4-(2-phenylethynyl)-5-(phenylmethoxymethyl)-1,3-dioxolan-2-one?
(4S,5S)-4-(2-phenylethynyl)-5-(phenylmethoxymethyl)-1,3-dioxolan-2-one has a molecular weight of 308.33 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(2-phenylethynyl)-5-(phenylmethoxymethyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 11141353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).