(2'R,3aS,5'S,7aR)-2',5'-bis(ethenyl)spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one

C16H20O2 — CID 15197268

IUPAC(2'R,3aS,5'S,7aR)-2',5'-bis(ethenyl)spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one
SMILESC=C[C@@H]1CC[C@H](C=C)C12OC(=O)[C@@H]1CC=CC[C@@H]12
InChIInChI=1S/C16H20O2/c1-3-11-9-10-12(4-2)16(11)14-8-6-5-7-13(14)15(17)18-16/h3-6,11-14H,1-2,7-10H2/t11-,12+,13-,14+,16?/m1/s1
InChIKeyNVLNMIVCBPPQIV-WSUYCXTLSA-N
MW244.33 g/mol
LogP3.26
Rot. Bonds2

About (2'R,3aS,5'S,7aR)-2',5'-bis(ethenyl)spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one

(2'R,3aS,5'S,7aR)-2',5'-bis(ethenyl)spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one (PubChem CID 15197268) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2'R,3aS,5'S,7aR)-2',5'-bis(ethenyl)spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one.

Molecular Properties

Compound Name(2'R,3aS,5'S,7aR)-2',5'-bis(ethenyl)spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one
PubChem CID15197268
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(2'R,3aS,5'S,7aR)-2',5'-bis(ethenyl)spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one
SMILESC=C[C@@H]1CC[C@H](C=C)C12OC(=O)[C@@H]1CC=CC[C@@H]12
InChIInChI=1S/C16H20O2/c1-3-11-9-10-12(4-2)16(11)14-8-6-5-7-13(14)15(17)18-16/h3-6,11-14H,1-2,7-10H2/t11-,12+,13-,14+,16?/m1/s1
InChIKeyNVLNMIVCBPPQIV-WSUYCXTLSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,2'-oxirane]-1-one
CID 163557476
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CID 102329754
2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13184973
2-ethenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 14094558
1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione
CID 130028036
(3R,4S)-3-ethenyl-5-oxaspiro[3.4]oct-7-en-6-one
CID 102096453
(1S,2R,5R,6S,15S,16S)-2-ethenyl-11-methoxy-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-17-one
CID 101094008
trans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one
CID 11513853
(4S,7S)-4,7-bis(ethenyl)-1-oxaspiro[2.4]heptane
CID 11240580
(1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone
CID 102183445
4a,5,8,8a-tetrahydroisochromene-1,4-dione
CID 142226215
3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane
CID 90971998

Frequently Asked Questions

What is the IUPAC name of (2'R,3aS,5'S,7aR)-2',5'-bis(ethenyl)spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one?
The IUPAC name of (2'R,3aS,5'S,7aR)-2',5'-bis(ethenyl)spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one (CID 15197268) is (2'R,3aS,5'S,7aR)-2',5'-bis(ethenyl)spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one.
What is the SMILES notation for (2'R,3aS,5'S,7aR)-2',5'-bis(ethenyl)spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one?
The canonical SMILES for (2'R,3aS,5'S,7aR)-2',5'-bis(ethenyl)spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one is C=C[C@@H]1CC[C@H](C=C)C12OC(=O)[C@@H]1CC=CC[C@@H]12.
What is the InChIKey of (2'R,3aS,5'S,7aR)-2',5'-bis(ethenyl)spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one?
The InChIKey is NVLNMIVCBPPQIV-WSUYCXTLSA-N. The full InChI is InChI=1S/C16H20O2/c1-3-11-9-10-12(4-2)16(11)14-8-6-5-7-13(14)15(17)18-16/h3-6,11-14H,1-2,7-10H2/t11-,12+,13-,14+,16?/m1/s1.
What are the key properties of (2'R,3aS,5'S,7aR)-2',5'-bis(ethenyl)spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one?
(2'R,3aS,5'S,7aR)-2',5'-bis(ethenyl)spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one has a molecular weight of 244.33 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3aS,5'S,7aR)-2',5'-bis(ethenyl)spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,1'-cyclopentane]-1-one is sourced from PubChem (CID 15197268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).