(1S,3aR,8aR,8bR)-1-(4-bromophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one

C20H23BrO2 — CID 11090103

IUPAC(1S,3aR,8aR,8bR)-1-(4-bromophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one
SMILESCC1(C)CCC[C@@]2(C)C1=C[C@H]1C(=O)O[C@H](c3ccc(Br)cc3)[C@H]12
InChIInChI=1S/C20H23BrO2/c1-19(2)9-4-10-20(3)15(19)11-14-16(20)17(23-18(14)22)12-5-7-13(21)8-6-12/h5-8,11,14,16-17H,4,9-10H2,1-3H3/t14-,16+,17-,20+/m1/s1
InChIKeyYWLRNXQRVMPJKC-ASKNOMKYSA-N
MW375.31 g/mol
LogP5.44
Rot. Bonds1

About (1S,3aR,8aR,8bR)-1-(4-bromophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one

(1S,3aR,8aR,8bR)-1-(4-bromophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one (PubChem CID 11090103) has the molecular formula C20H23BrO2 and a molecular weight of 375.31 g/mol. Its IUPAC name is (1S,3aR,8aR,8bR)-1-(4-bromophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one.

Molecular Properties

Compound Name(1S,3aR,8aR,8bR)-1-(4-bromophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one
PubChem CID11090103
Molecular FormulaC20H23BrO2
Molecular Weight375.31 g/mol
Exact Mass374.09
IUPAC Name(1S,3aR,8aR,8bR)-1-(4-bromophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one
SMILESCC1(C)CCC[C@@]2(C)C1=C[C@H]1C(=O)O[C@H](c3ccc(Br)cc3)[C@H]12
InChIInChI=1S/C20H23BrO2/c1-19(2)9-4-10-20(3)15(19)11-14-16(20)17(23-18(14)22)12-5-7-13(21)8-6-12/h5-8,11,14,16-17H,4,9-10H2,1-3H3/t14-,16+,17-,20+/m1/s1
InChIKeyYWLRNXQRVMPJKC-ASKNOMKYSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.31
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aR,8aR,8bR)-1-(4-bromophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,8aR,8bR)-1-(4-bromophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one?
The IUPAC name of (1S,3aR,8aR,8bR)-1-(4-bromophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one (CID 11090103) is (1S,3aR,8aR,8bR)-1-(4-bromophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one.
What is the SMILES notation for (1S,3aR,8aR,8bR)-1-(4-bromophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one?
The canonical SMILES for (1S,3aR,8aR,8bR)-1-(4-bromophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one is CC1(C)CCC[C@@]2(C)C1=C[C@H]1C(=O)O[C@H](c3ccc(Br)cc3)[C@H]12.
What is the InChIKey of (1S,3aR,8aR,8bR)-1-(4-bromophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one?
The InChIKey is YWLRNXQRVMPJKC-ASKNOMKYSA-N. The full InChI is InChI=1S/C20H23BrO2/c1-19(2)9-4-10-20(3)15(19)11-14-16(20)17(23-18(14)22)12-5-7-13(21)8-6-12/h5-8,11,14,16-17H,4,9-10H2,1-3H3/t14-,16+,17-,20+/m1/s1.
What are the key properties of (1S,3aR,8aR,8bR)-1-(4-bromophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one?
(1S,3aR,8aR,8bR)-1-(4-bromophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one has a molecular weight of 375.31 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,8aR,8bR)-1-(4-bromophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one is sourced from PubChem (CID 11090103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).