tert-butyl (4S)-4-[2-[(2R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C20H33NO8 — CID 134969827

IUPACtert-butyl (4S)-4-[2-[(2R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2OC(C)(C)OC2[C@@H]1CCC1C(O)[C@@H]2OCC(O2)[C@@H]1O
InChIInChI=1S/C20H33NO8/c1-19(2,3)29-18(24)21-8-12-16(28-20(4,5)27-12)11(21)7-6-10-14(22)13-9-25-17(26-13)15(10)23/h10-17,22-23H,6-9H2,1-5H3/t10?,11-,12?,13?,14+,15?,16?,17+/m0/s1
InChIKeyWXFDNXBFUXNOFE-GYCCSBEFSA-N
MW415.48 g/mol
LogP1.00
Rot. Bonds3

About tert-butyl (4S)-4-[2-[(2R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (4S)-4-[2-[(2R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 134969827) has the molecular formula C20H33NO8 and a molecular weight of 415.48 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2-[(2R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[2-[(2R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID134969827
Molecular FormulaC20H33NO8
Molecular Weight415.48 g/mol
Exact Mass415.22
IUPAC Nametert-butyl (4S)-4-[2-[(2R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2OC(C)(C)OC2[C@@H]1CCC1C(O)[C@@H]2OCC(O2)[C@@H]1O
InChIInChI=1S/C20H33NO8/c1-19(2,3)29-18(24)21-8-12-16(28-20(4,5)27-12)11(21)7-6-10-14(22)13-9-25-17(26-13)15(10)23/h10-17,22-23H,6-9H2,1-5H3/t10?,11-,12?,13?,14+,15?,16?,17+/m0/s1
InChIKeyWXFDNXBFUXNOFE-GYCCSBEFSA-N
XLogP1.00
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (4S)-4-[2-[(2R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134880949
1-[(3aR,4S,6aS)-4-[2-[(1R,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone
CID 21602012
[(1R,2R,3S,4R,5R)-3-[2-[(3aR,4S,6aS)-2,2-dimethyl-5-(2,2,2-trifluoroacetyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethyl]-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 21602013
tert-butyl (2S,4R)-2-[(R)-[(1R,2S,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 10808545
tert-butyl (2S,4R)-2-[(R)-[(1R,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 11792931
tert-butyl (3aR,4S,6aS)-4-[2-[(1R,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21602009
tert-butyl (3aR,4S,6aS)-4-[2-[(1R,2R,3S,4R,5R)-4-(cyclohexylmethoxy)-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21602010
tert-butyl (3aR,4S,6aS)-4-[2-[(1R,2R,3R,4R,5R)-4-(cyclohexylmethoxy)-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21602011
tert-butyl (2S,4R)-2-[(R)-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 23228467
tert-butyl (2S,4R)-2-[(R)-[(1S,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 23601239
tert-butyl (2S,4R)-2-[[(1S,2S,3S,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 100945397
tert-butyl (2S,4R)-2-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 100945398

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[2-[(2R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[2-[(2R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 134969827) is tert-butyl (4S)-4-[2-[(2R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[2-[(2R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[2-[(2R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2OC(C)(C)OC2[C@@H]1CCC1C(O)[C@@H]2OCC(O2)[C@@H]1O.
What is the InChIKey of tert-butyl (4S)-4-[2-[(2R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is WXFDNXBFUXNOFE-GYCCSBEFSA-N. The full InChI is InChI=1S/C20H33NO8/c1-19(2,3)29-18(24)21-8-12-16(28-20(4,5)27-12)11(21)7-6-10-14(22)13-9-25-17(26-13)15(10)23/h10-17,22-23H,6-9H2,1-5H3/t10?,11-,12?,13?,14+,15?,16?,17+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[2-[(2R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (4S)-4-[2-[(2R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 415.48 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[2-[(2R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 134969827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).