benzyl (4S)-4-[(S)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C20H27NO7 — CID 11773774

IUPACbenzyl (4S)-4-[(S)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OCC(=O)[C@H]([C@@H](O)[C@@H]2COC(C)(C)N2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C20H27NO7/c1-19(2)21(18(24)25-10-13-8-6-5-7-9-13)14(11-26-19)16(23)17-15(22)12-27-20(3,4)28-17/h5-9,14,16-17,23H,10-12H2,1-4H3/t14-,16-,17+/m0/s1
InChIKeyYPFQTSIGRZTUKK-BHYGNILZSA-N
MW393.44 g/mol
LogP1.84
Rot. Bonds4

About benzyl (4S)-4-[(S)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

benzyl (4S)-4-[(S)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11773774) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is benzyl (4S)-4-[(S)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-[(S)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11773774
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Namebenzyl (4S)-4-[(S)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OCC(=O)[C@H]([C@@H](O)[C@@H]2COC(C)(C)N2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C20H27NO7/c1-19(2)21(18(24)25-10-13-8-6-5-7-9-13)14(11-26-19)16(23)17-15(22)12-27-20(3,4)28-17/h5-9,14,16-17,23H,10-12H2,1-4H3/t14-,16-,17+/m0/s1
InChIKeyYPFQTSIGRZTUKK-BHYGNILZSA-N
XLogP1.84
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[(S)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-4-[(S)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11773774) is benzyl (4S)-4-[(S)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-4-[(S)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-4-[(S)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC1(C)OCC(=O)[C@H]([C@@H](O)[C@@H]2COC(C)(C)N2C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl (4S)-4-[(S)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is YPFQTSIGRZTUKK-BHYGNILZSA-N. The full InChI is InChI=1S/C20H27NO7/c1-19(2)21(18(24)25-10-13-8-6-5-7-9-13)14(11-26-19)16(23)17-15(22)12-27-20(3,4)28-17/h5-9,14,16-17,23H,10-12H2,1-4H3/t14-,16-,17+/m0/s1.
What are the key properties of benzyl (4S)-4-[(S)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
benzyl (4S)-4-[(S)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-[(S)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11773774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).