3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]

C18H23BrO2 — CID 22383417

IUPAC3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]
SMILESBrc1ccc(C2CCC3CC4(CCC3C2)OCCO4)cc1
InChIInChI=1S/C18H23BrO2/c19-17-5-3-13(4-6-17)14-1-2-16-12-18(20-9-10-21-18)8-7-15(16)11-14/h3-6,14-16H,1-2,7-12H2
InChIKeyDDIPVWBLKAZFDW-UHFFFAOYSA-N
MW351.28 g/mol
LogP4.88
Rot. Bonds1

About 3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]

3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene] (PubChem CID 22383417) has the molecular formula C18H23BrO2 and a molecular weight of 351.28 g/mol. Its IUPAC name is 3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene].

Molecular Properties

Compound Name3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]
PubChem CID22383417
Molecular FormulaC18H23BrO2
Molecular Weight351.28 g/mol
Exact Mass350.09
IUPAC Name3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]
SMILESBrc1ccc(C2CCC3CC4(CCC3C2)OCCO4)cc1
InChIInChI=1S/C18H23BrO2/c19-17-5-3-13(4-6-17)14-1-2-16-12-18(20-9-10-21-18)8-7-15(16)11-14/h3-6,14-16H,1-2,7-12H2
InChIKeyDDIPVWBLKAZFDW-UHFFFAOYSA-N
XLogP4.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]?
The IUPAC name of 3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene] (CID 22383417) is 3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene].
What is the SMILES notation for 3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]?
The canonical SMILES for 3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene] is Brc1ccc(C2CCC3CC4(CCC3C2)OCCO4)cc1.
What is the InChIKey of 3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]?
The InChIKey is DDIPVWBLKAZFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO2/c19-17-5-3-13(4-6-17)14-1-2-16-12-18(20-9-10-21-18)8-7-15(16)11-14/h3-6,14-16H,1-2,7-12H2.
What are the key properties of 3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]?
3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene] has a molecular weight of 351.28 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene] is sourced from PubChem (CID 22383417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).