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

C22H21BrO3 — CID 132585258

IUPAC(3aS,9bR)-8-[(2-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@H]2c3c(C)c(OCc4ccccc4Br)cc(C)c3CC[C@@H]12
InChIInChI=1S/C22H21BrO3/c1-12-10-19(25-11-15-6-4-5-7-18(15)23)14(3)20-16(12)8-9-17-13(2)22(24)26-21(17)20/h4-7,10,17,21H,2,8-9,11H2,1,3H3/t17-,21+/m0/s1
InChIKeyIRBNWCSCHCJSLT-LAUBAEHRSA-N
MW413.31 g/mol
LogP5.36
Rot. Bonds3

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

(3aS,9bR)-8-[(2-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one (PubChem CID 132585258) has the molecular formula C22H21BrO3 and a molecular weight of 413.31 g/mol. Its IUPAC name is (3aS,9bR)-8-[(2-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aS,9bR)-8-[(2-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one
PubChem CID132585258
Molecular FormulaC22H21BrO3
Molecular Weight413.31 g/mol
Exact Mass412.07
IUPAC Name(3aS,9bR)-8-[(2-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@H]2c3c(C)c(OCc4ccccc4Br)cc(C)c3CC[C@@H]12
InChIInChI=1S/C22H21BrO3/c1-12-10-19(25-11-15-6-4-5-7-18(15)23)14(3)20-16(12)8-9-17-13(2)22(24)26-21(17)20/h4-7,10,17,21H,2,8-9,11H2,1,3H3/t17-,21+/m0/s1
InChIKeyIRBNWCSCHCJSLT-LAUBAEHRSA-N
XLogP5.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.31
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

CID 6543717
CID 6543717
CID 137638904
CID 137638904
CID 137660157
CID 137660157
CID 137631539
CID 137631539
CID 137652157
CID 137652157
CID 145955560
CID 145955560
CID 145970018
CID 145970018
CID 6543716
CID 6543716
CID 139832
CID 139832
CID 71574330
CID 71574330
CID 137633099
CID 137633099
CID 137634904
CID 137634904

Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-8-[(2-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one?
The IUPAC name of (3aS,9bR)-8-[(2-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one (CID 132585258) is (3aS,9bR)-8-[(2-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3aS,9bR)-8-[(2-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one?
The canonical SMILES for (3aS,9bR)-8-[(2-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one is C=C1C(=O)O[C@H]2c3c(C)c(OCc4ccccc4Br)cc(C)c3CC[C@@H]12.
What is the InChIKey of (3aS,9bR)-8-[(2-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one?
The InChIKey is IRBNWCSCHCJSLT-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H21BrO3/c1-12-10-19(25-11-15-6-4-5-7-18(15)23)14(3)20-16(12)8-9-17-13(2)22(24)26-21(17)20/h4-7,10,17,21H,2,8-9,11H2,1,3H3/t17-,21+/m0/s1.
What are the key properties of (3aS,9bR)-8-[(2-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one?
(3aS,9bR)-8-[(2-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one has a molecular weight of 413.31 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-8-[(2-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one is sourced from PubChem (CID 132585258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).