methyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate

C21H27NO8 — CID 11988726

IUPACmethyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate
SMILESCOC(=O)N[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H27NO8/c1-20(2)27-15-13(10-6-7-11-12(8-10)26-9-25-11)14(22-19(23)24-5)16-18(17(15)29-20)30-21(3,4)28-16/h6-8,13-18H,9H2,1-5H3,(H,22,23)/t13-,14-,15-,16+,17-,18+/m1/s1
InChIKeySZESSKVTAREHOL-OBRKIGFESA-N
MW421.45 g/mol
LogP2.28
Rot. Bonds2

About methyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate

methyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate (PubChem CID 11988726) has the molecular formula C21H27NO8 and a molecular weight of 421.45 g/mol. Its IUPAC name is methyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate
PubChem CID11988726
Molecular FormulaC21H27NO8
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Namemethyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate
SMILESCOC(=O)N[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H27NO8/c1-20(2)27-15-13(10-6-7-11-12(8-10)26-9-25-11)14(22-19(23)24-5)16-18(17(15)29-20)30-21(3,4)28-16/h6-8,13-18H,9H2,1-5H3,(H,22,23)/t13-,14-,15-,16+,17-,18+/m1/s1
InChIKeySZESSKVTAREHOL-OBRKIGFESA-N
XLogP2.28
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate
CID 72695980
(3aR,4S,4aR,7aR,8aS)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-3a,4,4a,6,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f]indole
CID 46201269
dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243
(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314607
dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758729
methyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 5229101
dipropan-2-yl (1R,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1236230
tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate
CID 129408277
methyl N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]carbamate
CID 110821565
dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate
CID 4919197
methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate
CID 78292346
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid
CID 124744844

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate?
The IUPAC name of methyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate (CID 11988726) is methyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate.
What is the SMILES notation for methyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate?
The canonical SMILES for methyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate is COC(=O)N[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of methyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate?
The InChIKey is SZESSKVTAREHOL-OBRKIGFESA-N. The full InChI is InChI=1S/C21H27NO8/c1-20(2)27-15-13(10-6-7-11-12(8-10)26-9-25-11)14(22-19(23)24-5)16-18(17(15)29-20)30-21(3,4)28-16/h6-8,13-18H,9H2,1-5H3,(H,22,23)/t13-,14-,15-,16+,17-,18+/m1/s1.
What are the key properties of methyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate?
methyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate has a molecular weight of 421.45 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R,2S,6S,7R,8R,9R)-8-(1,3-benzodioxol-5-yl)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl]carbamate is sourced from PubChem (CID 11988726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).