1-[(3aR,4R,6S,6aR)-6-(iodomethyl)-3a-propa-1,2-dienylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione

C17H19IN2O5 — CID 90248196

IUPAC1-[(3aR,4R,6S,6aR)-6-(iodomethyl)-3a-propa-1,2-dienylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione
SMILESC=C=C[C@@]12OC3(CCCC3)O[C@@H]1[C@@H](CI)O[C@H]2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H19IN2O5/c1-2-6-17-13(24-16(25-17)7-3-4-8-16)11(10-18)23-14(17)20-9-5-12(21)19-15(20)22/h5-6,9,11,13-14H,1,3-4,7-8,10H2,(H,19,21,22)/t11-,13-,14-,17-/m1/s1
InChIKeySQKZBSWBYPOLPO-LSCFUAHRSA-N
MW458.25 g/mol
LogP1.63
Rot. Bonds3

About 1-[(3aR,4R,6S,6aR)-6-(iodomethyl)-3a-propa-1,2-dienylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione

1-[(3aR,4R,6S,6aR)-6-(iodomethyl)-3a-propa-1,2-dienylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione (PubChem CID 90248196) has the molecular formula C17H19IN2O5 and a molecular weight of 458.25 g/mol. Its IUPAC name is 1-[(3aR,4R,6S,6aR)-6-(iodomethyl)-3a-propa-1,2-dienylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aR,4R,6S,6aR)-6-(iodomethyl)-3a-propa-1,2-dienylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione
PubChem CID90248196
Molecular FormulaC17H19IN2O5
Molecular Weight458.25 g/mol
Exact Mass458.03
IUPAC Name1-[(3aR,4R,6S,6aR)-6-(iodomethyl)-3a-propa-1,2-dienylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione
SMILESC=C=C[C@@]12OC3(CCCC3)O[C@@H]1[C@@H](CI)O[C@H]2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H19IN2O5/c1-2-6-17-13(24-16(25-17)7-3-4-8-16)11(10-18)23-14(17)20-9-5-12(21)19-15(20)22/h5-6,9,11,13-14H,1,3-4,7-8,10H2,(H,19,21,22)/t11-,13-,14-,17-/m1/s1
InChIKeySQKZBSWBYPOLPO-LSCFUAHRSA-N
XLogP1.63
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3aR,4R,6S,6aR)-6-(iodomethyl)-3a-propa-1,2-dienylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-3a-prop-1-ynylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione
CID 170257906
1-[(3aR,4R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione
CID 126723773
[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(acetyloxymethoxy)phosphoryl]oxymethyl acetate
CID 163618089
1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione
CID 67962107
1-[(5R,6S,8R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione
CID 57344321
1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione
CID 67962113
1-[(3aS,4S,6R,6aR)-4-ethyl-4-ethynylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]pyrimidine-2,4-dione
CID 118012965
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66555024
1-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174114354
1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione
CID 25269719
1-[5-ethyl-3-ethynyl-3-(1-hydroxycyclopentyl)oxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123460580

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6S,6aR)-6-(iodomethyl)-3a-propa-1,2-dienylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3aR,4R,6S,6aR)-6-(iodomethyl)-3a-propa-1,2-dienylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione (CID 90248196) is 1-[(3aR,4R,6S,6aR)-6-(iodomethyl)-3a-propa-1,2-dienylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aR,4R,6S,6aR)-6-(iodomethyl)-3a-propa-1,2-dienylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aR,4R,6S,6aR)-6-(iodomethyl)-3a-propa-1,2-dienylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione is C=C=C[C@@]12OC3(CCCC3)O[C@@H]1[C@@H](CI)O[C@H]2n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(3aR,4R,6S,6aR)-6-(iodomethyl)-3a-propa-1,2-dienylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione?
The InChIKey is SQKZBSWBYPOLPO-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H19IN2O5/c1-2-6-17-13(24-16(25-17)7-3-4-8-16)11(10-18)23-14(17)20-9-5-12(21)19-15(20)22/h5-6,9,11,13-14H,1,3-4,7-8,10H2,(H,19,21,22)/t11-,13-,14-,17-/m1/s1.
What are the key properties of 1-[(3aR,4R,6S,6aR)-6-(iodomethyl)-3a-propa-1,2-dienylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione?
1-[(3aR,4R,6S,6aR)-6-(iodomethyl)-3a-propa-1,2-dienylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione has a molecular weight of 458.25 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6S,6aR)-6-(iodomethyl)-3a-propa-1,2-dienylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 90248196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).