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

C18H23BrO2 — CID 20808477

IUPAC(4'aS,8'aR)-3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]
SMILESBrc1ccc(C2CC[C@@H]3CC4(CC[C@H]3C2)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/t14?,15-,16+/m0/s1
InChIKeyDDIPVWBLKAZFDW-MERJSTESSA-N
MW351.28 g/mol
LogP4.88
Rot. Bonds1

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

(4'aS,8'aR)-3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene] (PubChem CID 20808477) has the molecular formula C18H23BrO2 and a molecular weight of 351.28 g/mol. Its IUPAC name is (4'aS,8'aR)-3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene].

Molecular Properties

Compound Name(4'aS,8'aR)-3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]
PubChem CID20808477
Molecular FormulaC18H23BrO2
Molecular Weight351.28 g/mol
Exact Mass350.09
IUPAC Name(4'aS,8'aR)-3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]
SMILESBrc1ccc(C2CC[C@@H]3CC4(CC[C@H]3C2)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/t14?,15-,16+/m0/s1
InChIKeyDDIPVWBLKAZFDW-MERJSTESSA-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 (4'aS,8'aR)-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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Related Compounds

8-(4-Bromophenyl)-1,4-dioxaspiro[4.5]decane
CID 10402350
1,4-Dioxaspiro[4.5]dec-7-ene, 8-(4-bromophenyl)-
CID 10085850
7-(2-Bromobenzyl)-8-methylene-1,4-dioxaspiro[4.5]decane
CID 10829728
2-[(6-Bromo-1,2,3,4-tetrahydronaphthalen-2-yl)methoxy]oxane
CID 13851835
(4'aS,8'aS)-7'-(4-bromophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
CID 20807912
3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]
CID 22383417
7'-(4-bromophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
CID 22384007
2,2-Bis[(6-bromonaphthalen-2-yl)methyl]-1,3-dioxolane
CID 23180364
6-Bromo-2-tetralone ethylene ketal
CID 23377894
7-Bromo-3,4-dihydro-1H-naphthalen-2-one 1,2-ethanediol ketal
CID 23507886
6-Bromo-2-tetralone propylene ketal
CID 57276089
(4aS)-4a-benzyl-7-bromospiro[1,3,4,9-tetrahydrophenanthrene-2,2'-1,3-dioxolane]
CID 57720821

Frequently Asked Questions

What is the IUPAC name of (4'aS,8'aR)-3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]?
The IUPAC name of (4'aS,8'aR)-3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene] (CID 20808477) is (4'aS,8'aR)-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 (4'aS,8'aR)-3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]?
The canonical SMILES for (4'aS,8'aR)-3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene] is Brc1ccc(C2CC[C@@H]3CC4(CC[C@H]3C2)OCCO4)cc1.
What is the InChIKey of (4'aS,8'aR)-3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]?
The InChIKey is DDIPVWBLKAZFDW-MERJSTESSA-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/t14?,15-,16+/m0/s1.
What are the key properties of (4'aS,8'aR)-3'-(4-bromophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]?
(4'aS,8'aR)-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 (4'aS,8'aR)-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 20808477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).