7-[(3aR,4S,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine

C18H23N3O2 — CID 175066746

IUPAC7-[(3aR,4S,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine
SMILESC=C[C@]1(C)C[C@@H](n2ccc3c(C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H23N3O2/c1-6-18(5)9-13(14-15(18)23-17(3,4)22-14)21-8-7-12-11(2)19-10-20-16(12)21/h6-8,10,13-15H,1,9H2,2-5H3/t13-,14+,15+,18-/m1/s1
InChIKeyOMXZESCZHMEZNJ-LDDOYCOJSA-N
MW313.40 g/mol
LogP3.40
Rot. Bonds2

About 7-[(3aR,4S,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine

7-[(3aR,4S,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine (PubChem CID 175066746) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 7-[(3aR,4S,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[(3aR,4S,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine
PubChem CID175066746
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name7-[(3aR,4S,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine
SMILESC=C[C@]1(C)C[C@@H](n2ccc3c(C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H23N3O2/c1-6-18(5)9-13(14-15(18)23-17(3,4)22-14)21-8-7-12-11(2)19-10-20-16(12)21/h6-8,10,13-15H,1,9H2,2-5H3/t13-,14+,15+,18-/m1/s1
InChIKeyOMXZESCZHMEZNJ-LDDOYCOJSA-N
XLogP3.40
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4S,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[(3aR,4S,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine (CID 175066746) is 7-[(3aR,4S,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[(3aR,4S,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[(3aR,4S,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine is C=C[C@]1(C)C[C@@H](n2ccc3c(C)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 7-[(3aR,4S,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine?
The InChIKey is OMXZESCZHMEZNJ-LDDOYCOJSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-6-18(5)9-13(14-15(18)23-17(3,4)22-14)21-8-7-12-11(2)19-10-20-16(12)21/h6-8,10,13-15H,1,9H2,2-5H3/t13-,14+,15+,18-/m1/s1.
What are the key properties of 7-[(3aR,4S,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine?
7-[(3aR,4S,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine has a molecular weight of 313.40 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,4S,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 175066746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).