1-[(3aR,5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]pyrimidine-2,4-dione

C19H21IN2O6 — CID 102372704

IUPAC1-[(3aR,5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]pyrimidine-2,4-dione
SMILESCC1(C)O[C@H]2O[C@](CI)(n3ccc(=O)[nH]c3=O)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C19H21IN2O6/c1-18(2)26-14-15(25-10-12-6-4-3-5-7-12)19(11-20,28-16(14)27-18)22-9-8-13(23)21-17(22)24/h3-9,14-16H,10-11H2,1-2H3,(H,21,23,24)/t14-,15+,16+,19+/m1/s1
InChIKeyFNDAJTPLPAROCO-DRMAHVMPSA-N
MW500.29 g/mol
LogP1.72
Rot. Bonds5

About 1-[(3aR,5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]pyrimidine-2,4-dione

1-[(3aR,5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]pyrimidine-2,4-dione (PubChem CID 102372704) has the molecular formula C19H21IN2O6 and a molecular weight of 500.29 g/mol. Its IUPAC name is 1-[(3aR,5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aR,5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]pyrimidine-2,4-dione
PubChem CID102372704
Molecular FormulaC19H21IN2O6
Molecular Weight500.29 g/mol
Exact Mass500.04
IUPAC Name1-[(3aR,5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]pyrimidine-2,4-dione
SMILESCC1(C)O[C@H]2O[C@](CI)(n3ccc(=O)[nH]c3=O)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C19H21IN2O6/c1-18(2)26-14-15(25-10-12-6-4-3-5-7-12)19(11-20,28-16(14)27-18)22-9-8-13(23)21-17(22)24/h3-9,14-16H,10-11H2,1-2H3,(H,21,23,24)/t14-,15+,16+,19+/m1/s1
InChIKeyFNDAJTPLPAROCO-DRMAHVMPSA-N
XLogP1.72
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 91248340
[(3aS,6aS)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 140862742
[5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 22177544
[(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 158868399
[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70895394
(3aR,6S,6aR)-5-ethenyl-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 66892493
1-[(2R,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 122573474
(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14163116
1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 177248449
(1'R,5R,6aS)-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-cyclobutane]-1'-ol
CID 164935094
(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoic acid
CID 135235559
1-[(4S,5R)-5-[(1S)-3-iodo-2-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 102372697

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3aR,5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]pyrimidine-2,4-dione (CID 102372704) is 1-[(3aR,5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aR,5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aR,5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]pyrimidine-2,4-dione is CC1(C)O[C@H]2O[C@](CI)(n3ccc(=O)[nH]c3=O)[C@@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of 1-[(3aR,5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]pyrimidine-2,4-dione?
The InChIKey is FNDAJTPLPAROCO-DRMAHVMPSA-N. The full InChI is InChI=1S/C19H21IN2O6/c1-18(2)26-14-15(25-10-12-6-4-3-5-7-12)19(11-20,28-16(14)27-18)22-9-8-13(23)21-17(22)24/h3-9,14-16H,10-11H2,1-2H3,(H,21,23,24)/t14-,15+,16+,19+/m1/s1.
What are the key properties of 1-[(3aR,5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]pyrimidine-2,4-dione?
1-[(3aR,5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]pyrimidine-2,4-dione has a molecular weight of 500.29 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 102372704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).