(4S)-4-benzyl-3-[(2S)-2-[(1S,3R,4R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]propanoyl]-1,3-oxazolidin-2-one

C21H27NO5 — CID 135028321

IUPAC(4S)-4-benzyl-3-[(2S)-2-[(1S,3R,4R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]propanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H]1O[C@@]2(C)CCC(O2)[C@H]1C
InChIInChI=1S/C21H27NO5/c1-13-17-9-10-21(3,26-17)27-18(13)14(2)19(23)22-16(12-25-20(22)24)11-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3/t13-,14+,16+,17?,18-,21+/m1/s1
InChIKeyPLZTWCXZPHBNJG-LQHPXLTMSA-N
MW373.45 g/mol
LogP3.14
Rot. Bonds4

About (4S)-4-benzyl-3-[(2S)-2-[(1S,3R,4R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]propanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S)-2-[(1S,3R,4R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]propanoyl]-1,3-oxazolidin-2-one (PubChem CID 135028321) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S)-2-[(1S,3R,4R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S)-2-[(1S,3R,4R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]propanoyl]-1,3-oxazolidin-2-one
PubChem CID135028321
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name(4S)-4-benzyl-3-[(2S)-2-[(1S,3R,4R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]propanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H]1O[C@@]2(C)CCC(O2)[C@H]1C
InChIInChI=1S/C21H27NO5/c1-13-17-9-10-21(3,26-17)27-18(13)14(2)19(23)22-16(12-25-20(22)24)11-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3/t13-,14+,16+,17?,18-,21+/m1/s1
InChIKeyPLZTWCXZPHBNJG-LQHPXLTMSA-N
XLogP3.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-4-benzyl-3-[(2S)-2-[(1S,3R,4R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]propanoyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S)-2-[(1S,3R,4R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S)-2-[(1S,3R,4R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]propanoyl]-1,3-oxazolidin-2-one (CID 135028321) is (4S)-4-benzyl-3-[(2S)-2-[(1S,3R,4R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S)-2-[(1S,3R,4R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S)-2-[(1S,3R,4R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]propanoyl]-1,3-oxazolidin-2-one is C[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H]1O[C@@]2(C)CCC(O2)[C@H]1C.
What is the InChIKey of (4S)-4-benzyl-3-[(2S)-2-[(1S,3R,4R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is PLZTWCXZPHBNJG-LQHPXLTMSA-N. The full InChI is InChI=1S/C21H27NO5/c1-13-17-9-10-21(3,26-17)27-18(13)14(2)19(23)22-16(12-25-20(22)24)11-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3/t13-,14+,16+,17?,18-,21+/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S)-2-[(1S,3R,4R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]propanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S)-2-[(1S,3R,4R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 373.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S)-2-[(1S,3R,4R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 135028321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).