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

C17H20N2O5 — CID 118012965

IUPAC1-[(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
SMILESC#C[C@]1(CC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC3(CCCC3)O[C@@H]21
InChIInChI=1S/C17H20N2O5/c1-3-16(4-2)13-12(22-17(23-13)8-5-6-9-17)14(24-16)19-10-7-11(20)18-15(19)21/h1,7,10,12-14H,4-6,8-9H2,2H3,(H,18,20,21)/t12-,13+,14-,16-/m1/s1
InChIKeySYNXEHMYJNVVQH-HLPPOEQASA-N
MW332.36 g/mol
LogP0.90
Rot. Bonds2

About 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

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 (PubChem CID 118012965) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID118012965
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name1-[(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
SMILESC#C[C@]1(CC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC3(CCCC3)O[C@@H]21
InChIInChI=1S/C17H20N2O5/c1-3-16(4-2)13-12(22-17(23-13)8-5-6-9-17)14(24-16)19-10-7-11(20)18-15(19)21/h1,7,10,12-14H,4-6,8-9H2,2H3,(H,18,20,21)/t12-,13+,14-,16-/m1/s1
InChIKeySYNXEHMYJNVVQH-HLPPOEQASA-N
XLogP0.90
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59968627
1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 100972797
actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59968636
1-[(3aS,6R,6aR)-4,4-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 102238466
1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 25223857
1-[(2R,4S)-5,5-diethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 170212798
(4R,6R,6aS)-4-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbaldehyde
CID 58173996
1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 126759274
1-[(2R,3R,4S,5R)-3-(2-chloroethenyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 173108394
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-[(3S,5R)-3-butyl-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 143809470

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C[C@]1(CC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC3(CCCC3)O[C@@H]21.
What is the InChIKey of 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?
The InChIKey is SYNXEHMYJNVVQH-HLPPOEQASA-N. The full InChI is InChI=1S/C17H20N2O5/c1-3-16(4-2)13-12(22-17(23-13)8-5-6-9-17)14(24-16)19-10-7-11(20)18-15(19)21/h1,7,10,12-14H,4-6,8-9H2,2H3,(H,18,20,21)/t12-,13+,14-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 332.36 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118012965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).