(4R,5S)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-oxazolidin-2-one

C12H19NO5 — CID 42646423

IUPAC(4R,5S)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-oxazolidin-2-one
SMILESC=CC[C@@H]1OC(=O)N[C@H]1[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C12H19NO5/c1-4-5-7-9(13-11(15)16-7)10-8(6-14)17-12(2,3)18-10/h4,7-10,14H,1,5-6H2,2-3H3,(H,13,15)/t7-,8+,9+,10+/m0/s1
InChIKeyORQZYABNFMPZIR-SGIHWFKDSA-N
MW257.29 g/mol
LogP0.55
Rot. Bonds4

About (4R,5S)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-oxazolidin-2-one

(4R,5S)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-oxazolidin-2-one (PubChem CID 42646423) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (4R,5S)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-oxazolidin-2-one
PubChem CID42646423
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(4R,5S)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-oxazolidin-2-one
SMILESC=CC[C@@H]1OC(=O)N[C@H]1[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C12H19NO5/c1-4-5-7-9(13-11(15)16-7)10-8(6-14)17-12(2,3)18-10/h4,7-10,14H,1,5-6H2,2-3H3,(H,13,15)/t7-,8+,9+,10+/m0/s1
InChIKeyORQZYABNFMPZIR-SGIHWFKDSA-N
XLogP0.55
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one
CID 46237106
(4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one
CID 46236991
(3aR,6S,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 153365008
(4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one
CID 101074063
4-methoxy-5-prop-2-enyl-1,3-oxazolidin-2-one
CID 14083777
4-propan-2-yl-5-prop-2-enyl-1,3-oxazolidin-2-one
CID 14023307
(3aS,6R)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 130425860
(4R,5S)-4-ethenyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane
CID 89411691
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
[(4R,5S)-2,2-dimethyl-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methanol
CID 22887044
5-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-diazinane-2,4,6-trione
CID 11140231
(3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 135242553

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-oxazolidin-2-one (CID 42646423) is (4R,5S)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-oxazolidin-2-one is C=CC[C@@H]1OC(=O)N[C@H]1[C@@H]1OC(C)(C)O[C@@H]1CO.
What is the InChIKey of (4R,5S)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-oxazolidin-2-one?
The InChIKey is ORQZYABNFMPZIR-SGIHWFKDSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-5-7-9(13-11(15)16-7)10-8(6-14)17-12(2,3)18-10/h4,7-10,14H,1,5-6H2,2-3H3,(H,13,15)/t7-,8+,9+,10+/m0/s1.
What are the key properties of (4R,5S)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-oxazolidin-2-one?
(4R,5S)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-oxazolidin-2-one has a molecular weight of 257.29 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 42646423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).