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

C18H21BrO2 — CID 20807912

IUPAC(4'aS,8'aS)-7'-(4-bromophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
SMILESBrc1ccc(C2=C[C@H]3CCC4(C[C@@H]3CC2)OCCO4)cc1
InChIInChI=1S/C18H21BrO2/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/h3-6,11,15-16H,1-2,7-10,12H2/t15-,16+/m1/s1
InChIKeyVGIKPTMRXUPEEG-CVEARBPZSA-N
MW349.27 g/mol
LogP4.79
Rot. Bonds1

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

(4'aS,8'aS)-7'-(4-bromophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] (PubChem CID 20807912) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is (4'aS,8'aS)-7'-(4-bromophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene].

Molecular Properties

Compound Name(4'aS,8'aS)-7'-(4-bromophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
PubChem CID20807912
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name(4'aS,8'aS)-7'-(4-bromophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
SMILESBrc1ccc(C2=C[C@H]3CCC4(C[C@@H]3CC2)OCCO4)cc1
InChIInChI=1S/C18H21BrO2/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/h3-6,11,15-16H,1-2,7-10,12H2/t15-,16+/m1/s1
InChIKeyVGIKPTMRXUPEEG-CVEARBPZSA-N
XLogP4.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (4'aS,8'aS)-7'-(4-bromophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]?
The IUPAC name of (4'aS,8'aS)-7'-(4-bromophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] (CID 20807912) is (4'aS,8'aS)-7'-(4-bromophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene].
What is the SMILES notation for (4'aS,8'aS)-7'-(4-bromophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]?
The canonical SMILES for (4'aS,8'aS)-7'-(4-bromophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] is Brc1ccc(C2=C[C@H]3CCC4(C[C@@H]3CC2)OCCO4)cc1.
What is the InChIKey of (4'aS,8'aS)-7'-(4-bromophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]?
The InChIKey is VGIKPTMRXUPEEG-CVEARBPZSA-N. The full InChI is InChI=1S/C18H21BrO2/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/h3-6,11,15-16H,1-2,7-10,12H2/t15-,16+/m1/s1.
What are the key properties of (4'aS,8'aS)-7'-(4-bromophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]?
(4'aS,8'aS)-7'-(4-bromophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] has a molecular weight of 349.27 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,8'aS)-7'-(4-bromophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] is sourced from PubChem (CID 20807912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).