1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,9'-xanthene]-4-yl]pyrimidine-2,4-dione

C22H18N2O7 — CID 15509880

IUPAC1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,9'-xanthene]-4-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@H]3OC4(O[C@H]32)c2ccccc2Oc2ccccc24)c(=O)[nH]1
InChIInChI=1S/C22H18N2O7/c25-11-16-18-19(20(29-16)24-10-9-17(26)23-21(24)27)31-22(30-18)12-5-1-3-7-14(12)28-15-8-4-2-6-13(15)22/h1-10,16,18-20,25H,11H2,(H,23,26,27)/t16-,18-,19-,20-/m1/s1
InChIKeyIMORYEPGKXHNLK-VBSBHUPXSA-N
MW422.39 g/mol
LogP1.22
Rot. Bonds2

About 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,9'-xanthene]-4-yl]pyrimidine-2,4-dione

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,9'-xanthene]-4-yl]pyrimidine-2,4-dione (PubChem CID 15509880) has the molecular formula C22H18N2O7 and a molecular weight of 422.39 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,9'-xanthene]-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,9'-xanthene]-4-yl]pyrimidine-2,4-dione
PubChem CID15509880
Molecular FormulaC22H18N2O7
Molecular Weight422.39 g/mol
Exact Mass422.11
IUPAC Name1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,9'-xanthene]-4-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@H]3OC4(O[C@H]32)c2ccccc2Oc2ccccc24)c(=O)[nH]1
InChIInChI=1S/C22H18N2O7/c25-11-16-18-19(20(29-16)24-10-9-17(26)23-21(24)27)31-22(30-18)12-5-1-3-7-14(12)28-15-8-4-2-6-13(15)22/h1-10,16,18-20,25H,11H2,(H,23,26,27)/t16-,18-,19-,20-/m1/s1
InChIKeyIMORYEPGKXHNLK-VBSBHUPXSA-N
XLogP1.22
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,9'-xanthene]-4-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
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
1-[(1S,2R,4R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 176801499
[4-(2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid
CID 21147965
1-[(3aS,4S,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 56965948
1-[(3aR,4R,6S,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 51396763
1-[(3aS,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]pyrimidine-2,4-dione
CID 125124799
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,9'-xanthene]-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,9'-xanthene]-4-yl]pyrimidine-2,4-dione (CID 15509880) is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,9'-xanthene]-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,9'-xanthene]-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,9'-xanthene]-4-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CO)[C@H]3OC4(O[C@H]32)c2ccccc2Oc2ccccc24)c(=O)[nH]1.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,9'-xanthene]-4-yl]pyrimidine-2,4-dione?
The InChIKey is IMORYEPGKXHNLK-VBSBHUPXSA-N. The full InChI is InChI=1S/C22H18N2O7/c25-11-16-18-19(20(29-16)24-10-9-17(26)23-21(24)27)31-22(30-18)12-5-1-3-7-14(12)28-15-8-4-2-6-13(15)22/h1-10,16,18-20,25H,11H2,(H,23,26,27)/t16-,18-,19-,20-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,9'-xanthene]-4-yl]pyrimidine-2,4-dione?
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,9'-xanthene]-4-yl]pyrimidine-2,4-dione has a molecular weight of 422.39 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,9'-xanthene]-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 15509880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).