(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane

C15H20O4 — CID 11173104

IUPAC(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
SMILESCC1(C)O[C@H]([C@H]2CO2)[C@H](COCc2ccccc2)O1
InChIInChI=1S/C15H20O4/c1-15(2)18-13(14(19-15)12-10-17-12)9-16-8-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyRYECRUPCUJLBMS-HZSPNIEDSA-N
MW264.32 g/mol
LogP2.12
Rot. Bonds5

About (4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane

(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane (PubChem CID 11173104) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
PubChem CID11173104
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
SMILESCC1(C)O[C@H]([C@H]2CO2)[C@H](COCc2ccccc2)O1
InChIInChI=1S/C15H20O4/c1-15(2)18-13(14(19-15)12-10-17-12)9-16-8-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyRYECRUPCUJLBMS-HZSPNIEDSA-N
XLogP2.12
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472
(3aR,4S,6R,6aR)-4-(bromomethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134931390
(4R,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-amine
CID 101363358
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 22887291
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088
2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate
CID 15977501
(3aR,4S,6R,6aS)-4-ethenyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134852419
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane?
The IUPAC name of (4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane (CID 11173104) is (4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane.
What is the SMILES notation for (4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane?
The canonical SMILES for (4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane is CC1(C)O[C@H]([C@H]2CO2)[C@H](COCc2ccccc2)O1.
What is the InChIKey of (4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane?
The InChIKey is RYECRUPCUJLBMS-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H20O4/c1-15(2)18-13(14(19-15)12-10-17-12)9-16-8-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13+,14-/m1/s1.
What are the key properties of (4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane?
(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane has a molecular weight of 264.32 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 11173104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).