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

C23H23BrO2 — CID 66975527

IUPAC(4'R,4'aS)-4'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene]
SMILESBrc1ccc2c(c1)CC=C1CC3(C[C@@H](Cc4ccccc4)[C@@H]12)OCCO3
InChIInChI=1S/C23H23BrO2/c24-20-8-9-21-17(13-20)6-7-18-14-23(25-10-11-26-23)15-19(22(18)21)12-16-4-2-1-3-5-16/h1-5,7-9,13,19,22H,6,10-12,14-15H2/t19-,22-/m1/s1
InChIKeyQBNRAXWTSXDKPQ-DENIHFKCSA-N
MW411.34 g/mol
LogP5.41
Rot. Bonds2

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

(4'R,4'aS)-4'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene] (PubChem CID 66975527) has the molecular formula C23H23BrO2 and a molecular weight of 411.34 g/mol. Its IUPAC name is (4'R,4'aS)-4'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene].

Molecular Properties

Compound Name(4'R,4'aS)-4'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene]
PubChem CID66975527
Molecular FormulaC23H23BrO2
Molecular Weight411.34 g/mol
Exact Mass410.09
IUPAC Name(4'R,4'aS)-4'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene]
SMILESBrc1ccc2c(c1)CC=C1CC3(C[C@@H](Cc4ccccc4)[C@@H]12)OCCO3
InChIInChI=1S/C23H23BrO2/c24-20-8-9-21-17(13-20)6-7-18-14-23(25-10-11-26-23)15-19(22(18)21)12-16-4-2-1-3-5-16/h1-5,7-9,13,19,22H,6,10-12,14-15H2/t19-,22-/m1/s1
InChIKeyQBNRAXWTSXDKPQ-DENIHFKCSA-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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Related Compounds

8-(4-Bromophenyl)-1,4-dioxaspiro[4.5]decane
CID 10402350
4,11-Dibromo-16,18-dioxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-one
CID 58827741
6'-Bromo-8'-fluoro-spiro[1,3-dioxolane-2,2'-tetralin]
CID 155103668
2,2-Bis(4-bromobenzyl)-1,3-dioxolane
CID 146018490
8'-Bromo-3',4'-dihydrospiro-[1,3-dioxolane-2,2'(1h)-naphthalene]
CID 10468278
7-(2-Bromobenzyl)-8-methylene-1,4-dioxaspiro[4.5]decane
CID 10829728
7'-bromospiro[1,3-dioxane-2,3'-2,4-dihydro-1H-naphthalene]
CID 11781026
(4'aS,8'aS)-7'-(4-bromophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
CID 20807912
(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
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

Frequently Asked Questions

What is the IUPAC name of (4'R,4'aS)-4'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene]?
The IUPAC name of (4'R,4'aS)-4'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene] (CID 66975527) is (4'R,4'aS)-4'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene].
What is the SMILES notation for (4'R,4'aS)-4'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene]?
The canonical SMILES for (4'R,4'aS)-4'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene] is Brc1ccc2c(c1)CC=C1CC3(C[C@@H](Cc4ccccc4)[C@@H]12)OCCO3.
What is the InChIKey of (4'R,4'aS)-4'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene]?
The InChIKey is QBNRAXWTSXDKPQ-DENIHFKCSA-N. The full InChI is InChI=1S/C23H23BrO2/c24-20-8-9-21-17(13-20)6-7-18-14-23(25-10-11-26-23)15-19(22(18)21)12-16-4-2-1-3-5-16/h1-5,7-9,13,19,22H,6,10-12,14-15H2/t19-,22-/m1/s1.
What are the key properties of (4'R,4'aS)-4'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene]?
(4'R,4'aS)-4'-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 (4'R,4'aS)-4'-benzyl-7'-bromospiro[1,3-dioxolane-2,2'-3,4,4a,9-tetrahydro-1H-phenanthrene] is sourced from PubChem (CID 66975527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).