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

C15H18O5 — CID 15977501

IUPACbenzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate
SMILESCC1(C)O[C@H]([C@@H]2CO2)[C@H](C(=O)OCc2ccccc2)O1
InChIInChI=1S/C15H18O5/c1-15(2)19-12(11-9-17-11)13(20-15)14(16)18-8-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyWPHXZHYGHWLONB-YNEHKIRRSA-N
MW278.30 g/mol
LogP1.65
Rot. Bonds4

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

benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate (PubChem CID 15977501) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate
PubChem CID15977501
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namebenzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate
SMILESCC1(C)O[C@H]([C@@H]2CO2)[C@H](C(=O)OCc2ccccc2)O1
InChIInChI=1S/C15H18O5/c1-15(2)19-12(11-9-17-11)13(20-15)14(16)18-8-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyWPHXZHYGHWLONB-YNEHKIRRSA-N
XLogP1.65
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104
(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
benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate
CID 170055279
benzyl N-[(3aR,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
CID 126627105
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
benzyl N-[(3aS,7S,8aS)-5-hydroxy-2,2-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxol-7-yl]carbamate
CID 10314893
benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 59518028
benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11460924
benzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate
CID 76833271
oxiran-2-ylmethyl (4R,5S)-5-[(4R,5S)-2,2-dimethyl-5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134446873
(3aS,6S,7S,7aS)-7-iodo-2,2-dimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101171900
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate?
The IUPAC name of benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate (CID 15977501) is benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate?
The canonical SMILES for benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate is CC1(C)O[C@H]([C@@H]2CO2)[C@H](C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate?
The InChIKey is WPHXZHYGHWLONB-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H18O5/c1-15(2)19-12(11-9-17-11)13(20-15)14(16)18-8-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12+,13+/m0/s1.
What are the key properties of benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate?
benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 15977501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).