3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one

C13H18O2 — CID 59806532

IUPAC3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one
SMILESC=C1C(=O)OC2CC3CCCCC3CC12
InChIInChI=1S/C13H18O2/c1-8-11-6-9-4-2-3-5-10(9)7-12(11)15-13(8)14/h9-12H,1-7H2
InChIKeyHXGBUWDFFYFRFC-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.68
Rot. Bonds

About 3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one

3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one (PubChem CID 59806532) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one
PubChem CID59806532
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one
SMILESC=C1C(=O)OC2CC3CCCCC3CC12
InChIInChI=1S/C13H18O2/c1-8-11-6-9-4-2-3-5-10(9)7-12(11)15-13(8)14/h9-12H,1-7H2
InChIKeyHXGBUWDFFYFRFC-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one (CID 59806532) is 3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one is C=C1C(=O)OC2CC3CCCCC3CC12.
What is the InChIKey of 3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is HXGBUWDFFYFRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-8-11-6-9-4-2-3-5-10(9)7-12(11)15-13(8)14/h9-12H,1-7H2.
What are the key properties of 3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one?
3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 206.28 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 59806532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).