tert-butyl (3aR,4S,6aS)-4-[(2S,3S)-2,3-dihydroxy-4-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C24H35NO9 — CID 21581857

IUPACtert-butyl (3aR,4S,6aS)-4-[(2S,3S)-2,3-dihydroxy-4-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC1(O[C@H]2CN([C@H]([C@H]2O1)C[C@@H]([C@H](COC(=O)C3=CC=C(C=C3)OC)O)O)C(=O)OC(C)(C)C)C
InChIInChI=1S/C24H35NO9/c1-23(2,3)34-22(29)25-12-19-20(33-24(4,5)32-19)16(25)11-17(26)18(27)13-31-21(28)14-7-9-15(30-6)10-8-14/h7-10,16-20,26-27H,11-13H2,1-6H3/t16-,17-,18-,19-,20+/m0/s1
InChIKeyGMVIRVBLHUYGCQ-VYJAJWGXSA-N
MW481.50 g/mol
LogP1.90
Rot. Bonds10

About tert-butyl (3aR,4S,6aS)-4-[(2S,3S)-2,3-dihydroxy-4-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aR,4S,6aS)-4-[(2S,3S)-2,3-dihydroxy-4-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 21581857) has the molecular formula C24H35NO9 and a molecular weight of 481.50 g/mol. Its IUPAC name is tert-butyl (3aR,4S,6aS)-4-[(2S,3S)-2,3-dihydroxy-4-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4S,6aS)-4-[(2S,3S)-2,3-dihydroxy-4-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID21581857
Molecular FormulaC24H35NO9
Molecular Weight481.50 g/mol
Exact Mass481.23
IUPAC Nametert-butyl (3aR,4S,6aS)-4-[(2S,3S)-2,3-dihydroxy-4-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC1(O[C@H]2CN([C@H]([C@H]2O1)C[C@@H]([C@H](COC(=O)C3=CC=C(C=C3)OC)O)O)C(=O)OC(C)(C)C)C
InChIInChI=1S/C24H35NO9/c1-23(2,3)34-22(29)25-12-19-20(33-24(4,5)32-19)16(25)11-17(26)18(27)13-31-21(28)14-7-9-15(30-6)10-8-14/h7-10,16-20,26-27H,11-13H2,1-6H3/t16-,17-,18-,19-,20+/m0/s1
InChIKeyGMVIRVBLHUYGCQ-VYJAJWGXSA-N
XLogP1.90
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity714

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3aR,4S,6aS)-4-[(2S,3S)-2,3-dihydroxy-4-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4S,6aS)-4-[(2S,3S)-2,3-dihydroxy-4-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,4S,6aS)-4-[(2S,3S)-2,3-dihydroxy-4-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 21581857) is tert-butyl (3aR,4S,6aS)-4-[(2S,3S)-2,3-dihydroxy-4-(4-methoxybenzoyl)oxybutyl]-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 (3aR,4S,6aS)-4-[(2S,3S)-2,3-dihydroxy-4-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,4S,6aS)-4-[(2S,3S)-2,3-dihydroxy-4-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC1(O[C@H]2CN([C@H]([C@H]2O1)C[C@@H]([C@H](COC(=O)C3=CC=C(C=C3)OC)O)O)C(=O)OC(C)(C)C)C.
What is the InChIKey of tert-butyl (3aR,4S,6aS)-4-[(2S,3S)-2,3-dihydroxy-4-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is GMVIRVBLHUYGCQ-VYJAJWGXSA-N. The full InChI is InChI=1S/C24H35NO9/c1-23(2,3)34-22(29)25-12-19-20(33-24(4,5)32-19)16(25)11-17(26)18(27)13-31-21(28)14-7-9-15(30-6)10-8-14/h7-10,16-20,26-27H,11-13H2,1-6H3/t16-,17-,18-,19-,20+/m0/s1.
What are the key properties of tert-butyl (3aR,4S,6aS)-4-[(2S,3S)-2,3-dihydroxy-4-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,4S,6aS)-4-[(2S,3S)-2,3-dihydroxy-4-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 481.50 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4S,6aS)-4-[(2S,3S)-2,3-dihydroxy-4-(4-methoxybenzoyl)oxybutyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 21581857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).