1'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene]

C23H23BrO2 — CID 67263281

IUPAC1'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene]
SMILESBrc1ccc2c(c1)CC=C1C2CCC2(OCCO2)C1Cc1ccccc1
InChIInChI=1S/C23H23BrO2/c24-18-7-9-19-17(15-18)6-8-21-20(19)10-11-23(25-12-13-26-23)22(21)14-16-4-2-1-3-5-16/h1-5,7-9,15,20,22H,6,10-14H2
InChIKeyNPWCDGPHDGEMRB-UHFFFAOYSA-N
MW411.34 g/mol
LogP5.41
Rot. Bonds2

About 1'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene]

1'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene] (PubChem CID 67263281) has the molecular formula C23H23BrO2 and a molecular weight of 411.34 g/mol. Its IUPAC name is 1'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene].

Molecular Properties

Compound Name1'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene]
PubChem CID67263281
Molecular FormulaC23H23BrO2
Molecular Weight411.34 g/mol
Exact Mass410.09
IUPAC Name1'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene]
SMILESBrc1ccc2c(c1)CC=C1C2CCC2(OCCO2)C1Cc1ccccc1
InChIInChI=1S/C23H23BrO2/c24-18-7-9-19-17(15-18)6-8-21-20(19)10-11-23(25-12-13-26-23)22(21)14-16-4-2-1-3-5-16/h1-5,7-9,15,20,22H,6,10-14H2
InChIKeyNPWCDGPHDGEMRB-UHFFFAOYSA-N
XLogP5.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.34
LogP ≤ 55.41
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 1'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene]?
The IUPAC name of 1'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene] (CID 67263281) is 1'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene].
What is the SMILES notation for 1'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene]?
The canonical SMILES for 1'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene] is Brc1ccc2c(c1)CC=C1C2CCC2(OCCO2)C1Cc1ccccc1.
What is the InChIKey of 1'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene]?
The InChIKey is NPWCDGPHDGEMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrO2/c24-18-7-9-19-17(15-18)6-8-21-20(19)10-11-23(25-12-13-26-23)22(21)14-16-4-2-1-3-5-16/h1-5,7-9,15,20,22H,6,10-14H2.
What are the key properties of 1'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene]?
1'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene] has a molecular weight of 411.34 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene] is sourced from PubChem (CID 67263281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).