(3aS,9aS)-spiro[3,3a,4,9a-tetrahydrobenzo[f][1]benzofuran-9,1'-cyclopropane]-2-one

C14H14O2 — CID 134967948

IUPAC(3aS,9aS)-spiro[3,3a,4,9a-tetrahydrobenzo[f][1]benzofuran-9,1'-cyclopropane]-2-one
SMILESO=C1C[C@@H]2Cc3ccccc3C3(CC3)[C@H]2O1
InChIInChI=1S/C14H14O2/c15-12-8-10-7-9-3-1-2-4-11(9)14(5-6-14)13(10)16-12/h1-4,10,13H,5-8H2/t10-,13-/m0/s1
InChIKeyJIRZLHUUMHLMIS-GWCFXTLKSA-N
MW214.26 g/mol
LogP2.21
Rot. Bonds

About (3aS,9aS)-spiro[3,3a,4,9a-tetrahydrobenzo[f][1]benzofuran-9,1'-cyclopropane]-2-one

(3aS,9aS)-spiro[3,3a,4,9a-tetrahydrobenzo[f][1]benzofuran-9,1'-cyclopropane]-2-one (PubChem CID 134967948) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3aS,9aS)-spiro[3,3a,4,9a-tetrahydrobenzo[f][1]benzofuran-9,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(3aS,9aS)-spiro[3,3a,4,9a-tetrahydrobenzo[f][1]benzofuran-9,1'-cyclopropane]-2-one
PubChem CID134967948
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name(3aS,9aS)-spiro[3,3a,4,9a-tetrahydrobenzo[f][1]benzofuran-9,1'-cyclopropane]-2-one
SMILESO=C1C[C@@H]2Cc3ccccc3C3(CC3)[C@H]2O1
InChIInChI=1S/C14H14O2/c15-12-8-10-7-9-3-1-2-4-11(9)14(5-6-14)13(10)16-12/h1-4,10,13H,5-8H2/t10-,13-/m0/s1
InChIKeyJIRZLHUUMHLMIS-GWCFXTLKSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-spiro[3,3a,4,9a-tetrahydrobenzo[f][1]benzofuran-9,1'-cyclopropane]-2-one?
The IUPAC name of (3aS,9aS)-spiro[3,3a,4,9a-tetrahydrobenzo[f][1]benzofuran-9,1'-cyclopropane]-2-one (CID 134967948) is (3aS,9aS)-spiro[3,3a,4,9a-tetrahydrobenzo[f][1]benzofuran-9,1'-cyclopropane]-2-one.
What is the SMILES notation for (3aS,9aS)-spiro[3,3a,4,9a-tetrahydrobenzo[f][1]benzofuran-9,1'-cyclopropane]-2-one?
The canonical SMILES for (3aS,9aS)-spiro[3,3a,4,9a-tetrahydrobenzo[f][1]benzofuran-9,1'-cyclopropane]-2-one is O=C1C[C@@H]2Cc3ccccc3C3(CC3)[C@H]2O1.
What is the InChIKey of (3aS,9aS)-spiro[3,3a,4,9a-tetrahydrobenzo[f][1]benzofuran-9,1'-cyclopropane]-2-one?
The InChIKey is JIRZLHUUMHLMIS-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H14O2/c15-12-8-10-7-9-3-1-2-4-11(9)14(5-6-14)13(10)16-12/h1-4,10,13H,5-8H2/t10-,13-/m0/s1.
What are the key properties of (3aS,9aS)-spiro[3,3a,4,9a-tetrahydrobenzo[f][1]benzofuran-9,1'-cyclopropane]-2-one?
(3aS,9aS)-spiro[3,3a,4,9a-tetrahydrobenzo[f][1]benzofuran-9,1'-cyclopropane]-2-one has a molecular weight of 214.26 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-spiro[3,3a,4,9a-tetrahydrobenzo[f][1]benzofuran-9,1'-cyclopropane]-2-one is sourced from PubChem (CID 134967948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).