3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate

C28H27NO6 — CID 138965943

IUPAC3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate
SMILESCC1(C)OC[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCC2c3ccccc3-c3ccccc32)O1
InChIInChI=1S/C28H27NO6/c1-28(2)34-18-25(26(30)32-16-19-10-4-3-5-11-19)29(35-28)27(31)33-17-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h3-15,24-25H,16-18H2,1-2H3/t25-/m0/s1
InChIKeyAZPGLCAVWKMTEW-VWLOTQADSA-N
MW473.53 g/mol
LogP5.05
Rot. Bonds5

About 3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate

3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate (PubChem CID 138965943) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate
PubChem CID138965943
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate
SMILESCC1(C)OC[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCC2c3ccccc3-c3ccccc32)O1
InChIInChI=1S/C28H27NO6/c1-28(2)34-18-25(26(30)32-16-19-10-4-3-5-11-19)29(35-28)27(31)33-17-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h3-15,24-25H,16-18H2,1-2H3/t25-/m0/s1
InChIKeyAZPGLCAVWKMTEW-VWLOTQADSA-N
XLogP5.05
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate
CID 138965947
4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate
CID 66670917
4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4R)-oxathiazinane-3,4-dicarboxylate
CID 70853349
4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid
CID 10254180
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 154814384
benzyl (3S)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate
CID 59337560
9H-fluoren-9-ylmethyl (4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91666990
9H-fluoren-9-ylmethyl N-methyl-N-[[2-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]carbamate
CID 102157899
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propan-2-yloxypropanoate;4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate
CID 163741666
7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 171951087
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 19767634
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 45073932

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate (CID 138965943) is 3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate is CC1(C)OC[C@@H](C(=O)OCc2ccccc2)N(C(=O)OCC2c3ccccc3-c3ccccc32)O1.
What is the InChIKey of 3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate?
The InChIKey is AZPGLCAVWKMTEW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H27NO6/c1-28(2)34-18-25(26(30)32-16-19-10-4-3-5-11-19)29(35-28)27(31)33-17-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h3-15,24-25H,16-18H2,1-2H3/t25-/m0/s1.
What are the key properties of 3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate?
3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate has a molecular weight of 473.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate is sourced from PubChem (CID 138965943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).