(6'S)-6'-methylspiro[5,6-dihydro-1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one

C16H18O2 — CID 142475675

IUPAC(6'S)-6'-methylspiro[5,6-dihydro-1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one
SMILESC[C@@]12CCCC=C1C1(C2)OC2=CCCC=C2C1=O
InChIInChI=1S/C16H18O2/c1-15-9-5-4-8-13(15)16(10-15)14(17)11-6-2-3-7-12(11)18-16/h6-8H,2-5,9-10H2,1H3/t15-,16?/m0/s1
InChIKeyODLSFFBCCFFBOT-VYRBHSGPSA-N
MW242.32 g/mol
LogP3.45
Rot. Bonds

About (6'S)-6'-methylspiro[5,6-dihydro-1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one

(6'S)-6'-methylspiro[5,6-dihydro-1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one (PubChem CID 142475675) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (6'S)-6'-methylspiro[5,6-dihydro-1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one.

Molecular Properties

Compound Name(6'S)-6'-methylspiro[5,6-dihydro-1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one
PubChem CID142475675
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(6'S)-6'-methylspiro[5,6-dihydro-1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one
SMILESC[C@@]12CCCC=C1C1(C2)OC2=CCCC=C2C1=O
InChIInChI=1S/C16H18O2/c1-15-9-5-4-8-13(15)16(10-15)14(17)11-6-2-3-7-12(11)18-16/h6-8H,2-5,9-10H2,1H3/t15-,16?/m0/s1
InChIKeyODLSFFBCCFFBOT-VYRBHSGPSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (6'S)-6'-methylspiro[5,6-dihydro-1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one?
The IUPAC name of (6'S)-6'-methylspiro[5,6-dihydro-1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one (CID 142475675) is (6'S)-6'-methylspiro[5,6-dihydro-1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one.
What is the SMILES notation for (6'S)-6'-methylspiro[5,6-dihydro-1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one?
The canonical SMILES for (6'S)-6'-methylspiro[5,6-dihydro-1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one is C[C@@]12CCCC=C1C1(C2)OC2=CCCC=C2C1=O.
What is the InChIKey of (6'S)-6'-methylspiro[5,6-dihydro-1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one?
The InChIKey is ODLSFFBCCFFBOT-VYRBHSGPSA-N. The full InChI is InChI=1S/C16H18O2/c1-15-9-5-4-8-13(15)16(10-15)14(17)11-6-2-3-7-12(11)18-16/h6-8H,2-5,9-10H2,1H3/t15-,16?/m0/s1.
What are the key properties of (6'S)-6'-methylspiro[5,6-dihydro-1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one?
(6'S)-6'-methylspiro[5,6-dihydro-1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one has a molecular weight of 242.32 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6'S)-6'-methylspiro[5,6-dihydro-1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one is sourced from PubChem (CID 142475675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).