benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate

C27H37NO9 — CID 164671468

IUPACbenzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate
SMILES[2H][C@]1(C[C@@]23OC[C@H]4OC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H37NO9/c1-24(2,3)22-28(23(30)31-14-16-11-9-8-10-12-16)17(21(29)33-22)13-27-20(36-26(6,7)37-27)19-18(15-32-27)34-25(4,5)35-19/h8-12,17-20,22H,13-15H2,1-7H3/t17-,18+,19+,20-,22-,27-/m0/s1/i17D
InChIKeyYPBNHCOFCAAYML-UETQXOOZSA-N
MW520.60 g/mol
LogP3.71
Rot. Bonds4

About benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate

benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 164671468) has the molecular formula C27H37NO9 and a molecular weight of 520.60 g/mol. Its IUPAC name is benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID164671468
Molecular FormulaC27H37NO9
Molecular Weight520.60 g/mol
Exact Mass520.25
IUPAC Namebenzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate
SMILES[2H][C@]1(C[C@@]23OC[C@H]4OC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H37NO9/c1-24(2,3)22-28(23(30)31-14-16-11-9-8-10-12-16)17(21(29)33-22)13-27-20(36-26(6,7)37-27)19-18(15-32-27)34-25(4,5)35-19/h8-12,17-20,22H,13-15H2,1-7H3/t17-,18+,19+,20-,22-,27-/m0/s1/i17D
InChIKeyYPBNHCOFCAAYML-UETQXOOZSA-N
XLogP3.71
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

benzyl (2S,4S)-4-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-tert-butyl-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate
CID 154721104
5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
CID 11450919
benzyl (4aR,6S,7S,7aS)-6-(3-ethoxy-3-oxopropyl)-4a,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
CID 72196634
benzyl (4S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134969995
tert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135001485
benzyl N-[(3S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl]carbamate
CID 21676625
7-O-benzyl 8-O-methyl (2S,3S,8S)-2,3-dimethyl-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
CID 58313092
7-O-benzyl 8-O-methyl (2R,3R,8S)-2,3-dimethyl-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
CID 58313177
7-O-benzyl 8-O-methyl (5S)-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
CID 69558113
tert-butyl 4-[(Z)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90157390
(3aR,4R,6S,6aS)-tert-butyl 4-((benzyloxy)methyl)-6-((Z)-3-(tert-butoxy)-1-hydroxy-3-oxoprop-1-en-2-yl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 90157391
Tert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90157517

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate (CID 164671468) is benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate is [2H][C@]1(C[C@@]23OC[C@H]4OC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is YPBNHCOFCAAYML-UETQXOOZSA-N. The full InChI is InChI=1S/C27H37NO9/c1-24(2,3)22-28(23(30)31-14-16-11-9-8-10-12-16)17(21(29)33-22)13-27-20(36-26(6,7)37-27)19-18(15-32-27)34-25(4,5)35-19/h8-12,17-20,22H,13-15H2,1-7H3/t17-,18+,19+,20-,22-,27-/m0/s1/i17D.
What are the key properties of benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 520.60 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 164671468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).