(3S)-2-benzyl-3-methyl-6-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]-1,2,5-oxadiazinane

C22H32N2O6 — CID 10669811

IUPAC(3S)-2-benzyl-3-methyl-6-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]-1,2,5-oxadiazinane
SMILESC[C@H]1CNC([C@@]23O[C@H]4COC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)ON1Cc1ccccc1
InChIInChI=1S/C22H32N2O6/c1-14-11-23-19(29-24(14)12-15-9-7-6-8-10-15)22-18(28-21(4,5)30-22)17-16(26-22)13-25-20(2,3)27-17/h6-10,14,16-19,23H,11-13H2,1-5H3/t14-,16-,17+,18-,19?,22+/m0/s1
InChIKeyRATPGZVHKSPEGO-AYUZNKRLSA-N
MW420.51 g/mol
LogP2.14
Rot. Bonds3

About (3S)-2-benzyl-3-methyl-6-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]-1,2,5-oxadiazinane

(3S)-2-benzyl-3-methyl-6-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]-1,2,5-oxadiazinane (PubChem CID 10669811) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is (3S)-2-benzyl-3-methyl-6-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]-1,2,5-oxadiazinane.

Molecular Properties

Compound Name(3S)-2-benzyl-3-methyl-6-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]-1,2,5-oxadiazinane
PubChem CID10669811
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Name(3S)-2-benzyl-3-methyl-6-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]-1,2,5-oxadiazinane
SMILESC[C@H]1CNC([C@@]23O[C@H]4COC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)ON1Cc1ccccc1
InChIInChI=1S/C22H32N2O6/c1-14-11-23-19(29-24(14)12-15-9-7-6-8-10-15)22-18(28-21(4,5)30-22)17-16(26-22)13-25-20(2,3)27-17/h6-10,14,16-19,23H,11-13H2,1-5H3/t14-,16-,17+,18-,19?,22+/m0/s1
InChIKeyRATPGZVHKSPEGO-AYUZNKRLSA-N
XLogP2.14
TPSA70.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-2-benzyl-3-methyl-6-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]-1,2,5-oxadiazinane with MolForge

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Related Compounds

2-benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-1,2-oxazolidin-5-one
CID 85300293
(3aS,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole
CID 134366274
(3aS,4R,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59585327
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane
CID 135011069
[(1R,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanol
CID 117066508
(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a-(phenylmethoxymethyl)-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 123850397
1-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
CID 10690987
1-benzyl-4-[[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,7-dimethylquinoxaline-2,3-dione
CID 131975360
(3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
CID 101353568
6-methoxy-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 552052
(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol
CID 11175642

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-methyl-6-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]-1,2,5-oxadiazinane?
The IUPAC name of (3S)-2-benzyl-3-methyl-6-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]-1,2,5-oxadiazinane (CID 10669811) is (3S)-2-benzyl-3-methyl-6-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]-1,2,5-oxadiazinane.
What is the SMILES notation for (3S)-2-benzyl-3-methyl-6-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]-1,2,5-oxadiazinane?
The canonical SMILES for (3S)-2-benzyl-3-methyl-6-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]-1,2,5-oxadiazinane is C[C@H]1CNC([C@@]23O[C@H]4COC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)ON1Cc1ccccc1.
What is the InChIKey of (3S)-2-benzyl-3-methyl-6-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]-1,2,5-oxadiazinane?
The InChIKey is RATPGZVHKSPEGO-AYUZNKRLSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-14-11-23-19(29-24(14)12-15-9-7-6-8-10-15)22-18(28-21(4,5)30-22)17-16(26-22)13-25-20(2,3)27-17/h6-10,14,16-19,23H,11-13H2,1-5H3/t14-,16-,17+,18-,19?,22+/m0/s1.
What are the key properties of (3S)-2-benzyl-3-methyl-6-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]-1,2,5-oxadiazinane?
(3S)-2-benzyl-3-methyl-6-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]-1,2,5-oxadiazinane has a molecular weight of 420.51 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-3-methyl-6-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]-1,2,5-oxadiazinane is sourced from PubChem (CID 10669811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).