(3aS)-8-[(2,6-difluorophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one

C22H20F2O3 — CID 137409936

IUPAC(3aS)-8-[(2,6-difluorophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)OC2c3c(C)c(OCc4c(F)cccc4F)cc(C)c3CC[C@@H]12
InChIInChI=1S/C22H20F2O3/c1-11-9-19(26-10-16-17(23)5-4-6-18(16)24)13(3)20-14(11)7-8-15-12(2)22(25)27-21(15)20/h4-6,9,15,21H,2,7-8,10H2,1,3H3/t15-,21?/m0/s1
InChIKeyCRRJXCPSSZESQM-ZDGMYTEDSA-N
MW370.40 g/mol
LogP4.88
Rot. Bonds3

About (3aS)-8-[(2,6-difluorophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one

(3aS)-8-[(2,6-difluorophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one (PubChem CID 137409936) has the molecular formula C22H20F2O3 and a molecular weight of 370.40 g/mol. Its IUPAC name is (3aS)-8-[(2,6-difluorophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aS)-8-[(2,6-difluorophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one
PubChem CID137409936
Molecular FormulaC22H20F2O3
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(3aS)-8-[(2,6-difluorophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)OC2c3c(C)c(OCc4c(F)cccc4F)cc(C)c3CC[C@@H]12
InChIInChI=1S/C22H20F2O3/c1-11-9-19(26-10-16-17(23)5-4-6-18(16)24)13(3)20-14(11)7-8-15-12(2)22(25)27-21(15)20/h4-6,9,15,21H,2,7-8,10H2,1,3H3/t15-,21?/m0/s1
InChIKeyCRRJXCPSSZESQM-ZDGMYTEDSA-N
XLogP4.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3aS)-8-[(2,6-difluorophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one?
The IUPAC name of (3aS)-8-[(2,6-difluorophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one (CID 137409936) is (3aS)-8-[(2,6-difluorophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3aS)-8-[(2,6-difluorophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one?
The canonical SMILES for (3aS)-8-[(2,6-difluorophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one is C=C1C(=O)OC2c3c(C)c(OCc4c(F)cccc4F)cc(C)c3CC[C@@H]12.
What is the InChIKey of (3aS)-8-[(2,6-difluorophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one?
The InChIKey is CRRJXCPSSZESQM-ZDGMYTEDSA-N. The full InChI is InChI=1S/C22H20F2O3/c1-11-9-19(26-10-16-17(23)5-4-6-18(16)24)13(3)20-14(11)7-8-15-12(2)22(25)27-21(15)20/h4-6,9,15,21H,2,7-8,10H2,1,3H3/t15-,21?/m0/s1.
What are the key properties of (3aS)-8-[(2,6-difluorophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one?
(3aS)-8-[(2,6-difluorophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one has a molecular weight of 370.40 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-8-[(2,6-difluorophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one is sourced from PubChem (CID 137409936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).