[(2S,3S)-2-[(3aR,4R,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxy-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] acetate

C30H43NO10 — CID 134969993

IUPAC[(2S,3S)-2-[(3aR,4R,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxy-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] acetate
SMILESCC(=O)OC[C@H]([C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1Cc1ccccc1)[C@H](O)C1O[C@@H]2OC(C)(C)OC2C2OC(C)(C)O[C@H]21
InChIInChI=1S/C30H43NO10/c1-16(32)34-15-18(20-22-19(36-28(2,3)37-22)14-31(20)13-17-11-9-8-10-12-17)21(33)23-24-25(39-29(4,5)38-24)26-27(35-23)41-30(6,7)40-26/h8-12,18-27,33H,13-15H2,1-7H3/t18-,19+,20-,21+,22+,23?,24+,25?,26?,27-/m1/s1
InChIKeyHPZDAULLKLSSSS-BOZGROPXSA-N
MW577.67 g/mol
LogP2.33
Rot. Bonds7

About [(2S,3S)-2-[(3aR,4R,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxy-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] acetate

[(2S,3S)-2-[(3aR,4R,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxy-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] acetate (PubChem CID 134969993) has the molecular formula C30H43NO10 and a molecular weight of 577.67 g/mol. Its IUPAC name is [(2S,3S)-2-[(3aR,4R,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxy-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-[(3aR,4R,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxy-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] acetate
PubChem CID134969993
Molecular FormulaC30H43NO10
Molecular Weight577.67 g/mol
Exact Mass577.29
IUPAC Name[(2S,3S)-2-[(3aR,4R,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxy-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] acetate
SMILESCC(=O)OC[C@H]([C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1Cc1ccccc1)[C@H](O)C1O[C@@H]2OC(C)(C)OC2C2OC(C)(C)O[C@H]21
InChIInChI=1S/C30H43NO10/c1-16(32)34-15-18(20-22-19(36-28(2,3)37-22)14-31(20)13-17-11-9-8-10-12-17)21(33)23-24-25(39-29(4,5)38-24)26-27(35-23)41-30(6,7)40-26/h8-12,18-27,33H,13-15H2,1-7H3/t18-,19+,20-,21+,22+,23?,24+,25?,26?,27-/m1/s1
InChIKeyHPZDAULLKLSSSS-BOZGROPXSA-N
XLogP2.33
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(2S,3S)-2-[(3aR,4R,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxy-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(3aR,4R,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxy-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] acetate?
The IUPAC name of [(2S,3S)-2-[(3aR,4R,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxy-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] acetate (CID 134969993) is [(2S,3S)-2-[(3aR,4R,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxy-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] acetate.
What is the SMILES notation for [(2S,3S)-2-[(3aR,4R,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxy-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] acetate?
The canonical SMILES for [(2S,3S)-2-[(3aR,4R,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxy-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] acetate is CC(=O)OC[C@H]([C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1Cc1ccccc1)[C@H](O)C1O[C@@H]2OC(C)(C)OC2C2OC(C)(C)O[C@H]21.
What is the InChIKey of [(2S,3S)-2-[(3aR,4R,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxy-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] acetate?
The InChIKey is HPZDAULLKLSSSS-BOZGROPXSA-N. The full InChI is InChI=1S/C30H43NO10/c1-16(32)34-15-18(20-22-19(36-28(2,3)37-22)14-31(20)13-17-11-9-8-10-12-17)21(33)23-24-25(39-29(4,5)38-24)26-27(35-23)41-30(6,7)40-26/h8-12,18-27,33H,13-15H2,1-7H3/t18-,19+,20-,21+,22+,23?,24+,25?,26?,27-/m1/s1.
What are the key properties of [(2S,3S)-2-[(3aR,4R,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxy-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] acetate?
[(2S,3S)-2-[(3aR,4R,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxy-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] acetate has a molecular weight of 577.67 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(3aR,4R,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxy-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] acetate is sourced from PubChem (CID 134969993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).