1-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-3,3-dimethylbutan-2-one

C21H30INO3 — CID 135013853

IUPAC1-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-3,3-dimethylbutan-2-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CI)N(Cc1ccccc1)[C@H]2CC(=O)C(C)(C)C
InChIInChI=1S/C21H30INO3/c1-20(2,3)17(24)11-15-18-19(26-21(4,5)25-18)16(12-22)23(15)13-14-9-7-6-8-10-14/h6-10,15-16,18-19H,11-13H2,1-5H3/t15-,16+,18-,19+/m0/s1
InChIKeyWCFGXDDWBPAVMG-OGWHTMIXSA-N
MW471.38 g/mol
LogP4.20
Rot. Bonds5

About 1-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-3,3-dimethylbutan-2-one

1-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-3,3-dimethylbutan-2-one (PubChem CID 135013853) has the molecular formula C21H30INO3 and a molecular weight of 471.38 g/mol. Its IUPAC name is 1-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-3,3-dimethylbutan-2-one
PubChem CID135013853
Molecular FormulaC21H30INO3
Molecular Weight471.38 g/mol
Exact Mass471.13
IUPAC Name1-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-3,3-dimethylbutan-2-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CI)N(Cc1ccccc1)[C@H]2CC(=O)C(C)(C)C
InChIInChI=1S/C21H30INO3/c1-20(2,3)17(24)11-15-18-19(26-21(4,5)25-18)16(12-22)23(15)13-14-9-7-6-8-10-14/h6-10,15-16,18-19H,11-13H2,1-5H3/t15-,16+,18-,19+/m0/s1
InChIKeyWCFGXDDWBPAVMG-OGWHTMIXSA-N
XLogP4.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-3,3-dimethylbutan-2-one with MolForge

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Related Compounds

tert-butyl 2-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 12113506
tert-butyl 2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 12113507
tert-butyl 2-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]acetate
CID 135013852
(3aS,4R,5R,6R,6aR)-5-benzyl-4-(2,2-dimethylpropyl)-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10640412
(2R,6S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-propan-2-ylpiperidin-4-one
CID 10980468
ethyl 2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetate
CID 11023610
(3aS,4S,5R,6R,6aR)-5-benzyl-4-(2,2-dimethylpropyl)-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 21586752
ethyl 2-[(3aR,4R,6R,6aS)-5-benzyl-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 23250114
2-[(3aS,4S,6S,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetaldehyde
CID 60166670
2-[(3aS,4R,6S,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetaldehyde
CID 60166671

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-3,3-dimethylbutan-2-one (CID 135013853) is 1-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-3,3-dimethylbutan-2-one is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CI)N(Cc1ccccc1)[C@H]2CC(=O)C(C)(C)C.
What is the InChIKey of 1-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-3,3-dimethylbutan-2-one?
The InChIKey is WCFGXDDWBPAVMG-OGWHTMIXSA-N. The full InChI is InChI=1S/C21H30INO3/c1-20(2,3)17(24)11-15-18-19(26-21(4,5)25-18)16(12-22)23(15)13-14-9-7-6-8-10-14/h6-10,15-16,18-19H,11-13H2,1-5H3/t15-,16+,18-,19+/m0/s1.
What are the key properties of 1-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-3,3-dimethylbutan-2-one?
1-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-3,3-dimethylbutan-2-one has a molecular weight of 471.38 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 135013853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).