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

C17H20N2O6 — CID 170257906

IUPAC1-[(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
SMILESCC#C[C@@]12OC3(CCCC3)O[C@@H]1[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H20N2O6/c1-2-6-17-13(24-16(25-17)7-3-4-8-16)11(10-20)23-14(17)19-9-5-12(21)18-15(19)22/h5,9,11,13-14,20H,3-4,7-8,10H2,1H3,(H,18,21,22)/t11-,13-,14-,17-/m1/s1
InChIKeyBNVVYNQDYUIZCT-LSCFUAHRSA-N
MW348.36 g/mol
LogP-0.13
Rot. Bonds2

About 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

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 (PubChem CID 170257906) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID170257906
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name1-[(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
SMILESCC#C[C@@]12OC3(CCCC3)O[C@@H]1[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H20N2O6/c1-2-6-17-13(24-16(25-17)7-3-4-8-16)11(10-20)23-14(17)19-9-5-12(21)18-15(19)22/h5,9,11,13-14,20H,3-4,7-8,10H2,1H3,(H,18,21,22)/t11-,13-,14-,17-/m1/s1
InChIKeyBNVVYNQDYUIZCT-LSCFUAHRSA-N
XLogP-0.13
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 123930916
ethane;1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 145393369
1-[3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 145393455
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-[(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
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244
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-[(2R,4S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 154999119
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione
CID 67962113
1-[(2R,4R,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126618154

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#C[C@@]12OC3(CCCC3)O[C@@H]1[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is BNVVYNQDYUIZCT-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-2-6-17-13(24-16(25-17)7-3-4-8-16)11(10-20)23-14(17)19-9-5-12(21)18-15(19)22/h5,9,11,13-14,20H,3-4,7-8,10H2,1H3,(H,18,21,22)/t11-,13-,14-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 348.36 g/mol, XLogP of -0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170257906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).