tert-butyl (3aR,4R,6S,6aS)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C26H39NO7 — CID 90157780

IUPACtert-butyl (3aR,4R,6S,6aS)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H39NO7/c1-24(2,3)31-20(28)14-18-21-22(33-26(7,8)32-21)19(27(18)23(29)34-25(4,5)6)16-30-15-17-12-10-9-11-13-17/h9-13,18-19,21-22H,14-16H2,1-8H3/t18-,19+,21-,22+/m0/s1
InChIKeyOLADECHFFNMSFI-YUVXSKOASA-N
MW477.60 g/mol
LogP4.44
Rot. Bonds6

About tert-butyl (3aR,4R,6S,6aS)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aR,4R,6S,6aS)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 90157780) has the molecular formula C26H39NO7 and a molecular weight of 477.60 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6S,6aS)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,6S,6aS)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID90157780
Molecular FormulaC26H39NO7
Molecular Weight477.60 g/mol
Exact Mass477.27
IUPAC Nametert-butyl (3aR,4R,6S,6aS)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H39NO7/c1-24(2,3)31-20(28)14-18-21-22(33-26(7,8)32-21)19(27(18)23(29)34-25(4,5)6)16-30-15-17-12-10-9-11-13-17/h9-13,18-19,21-22H,14-16H2,1-8H3/t18-,19+,21-,22+/m0/s1
InChIKeyOLADECHFFNMSFI-YUVXSKOASA-N
XLogP4.44
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3aR,4R,6S,6aS)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(phenylmethoxymethyl)-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,4R,6S,6aS)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,6S,6aS)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 90157780) is tert-butyl (3aR,4R,6S,6aS)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4R,6S,6aS)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,6S,6aS)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)C[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](COCc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aR,4R,6S,6aS)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is OLADECHFFNMSFI-YUVXSKOASA-N. The full InChI is InChI=1S/C26H39NO7/c1-24(2,3)31-20(28)14-18-21-22(33-26(7,8)32-21)19(27(18)23(29)34-25(4,5)6)16-30-15-17-12-10-9-11-13-17/h9-13,18-19,21-22H,14-16H2,1-8H3/t18-,19+,21-,22+/m0/s1.
What are the key properties of tert-butyl (3aR,4R,6S,6aS)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,4R,6S,6aS)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 477.60 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,6S,6aS)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 90157780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).