methyl (1S,2R,4S,4aR,8aS)-1,4-dibromo-3-oxospiro[4a,5,6,7,8,8a-hexahydro-4H-naphthalene-2,2'-oxolane]-1-carboxylate

C15H20Br2O4 — CID 122385408

IUPACmethyl (1S,2R,4S,4aR,8aS)-1,4-dibromo-3-oxospiro[4a,5,6,7,8,8a-hexahydro-4H-naphthalene-2,2'-oxolane]-1-carboxylate
SMILESCOC(=O)[C@]1(Br)[C@H]2CCCC[C@H]2[C@H](Br)C(=O)[C@]12CCCO2
InChIInChI=1S/C15H20Br2O4/c1-20-13(19)15(17)10-6-3-2-5-9(10)11(16)12(18)14(15)7-4-8-21-14/h9-11H,2-8H2,1H3/t9-,10+,11+,14-,15-/m1/s1
InChIKeyZBUDLUGRCGRXON-CDYMVBJSSA-N
MW424.13 g/mol
LogP2.99
Rot. Bonds1

About methyl (1S,2R,4S,4aR,8aS)-1,4-dibromo-3-oxospiro[4a,5,6,7,8,8a-hexahydro-4H-naphthalene-2,2'-oxolane]-1-carboxylate

methyl (1S,2R,4S,4aR,8aS)-1,4-dibromo-3-oxospiro[4a,5,6,7,8,8a-hexahydro-4H-naphthalene-2,2'-oxolane]-1-carboxylate (PubChem CID 122385408) has the molecular formula C15H20Br2O4 and a molecular weight of 424.13 g/mol. Its IUPAC name is methyl (1S,2R,4S,4aR,8aS)-1,4-dibromo-3-oxospiro[4a,5,6,7,8,8a-hexahydro-4H-naphthalene-2,2'-oxolane]-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S,4aR,8aS)-1,4-dibromo-3-oxospiro[4a,5,6,7,8,8a-hexahydro-4H-naphthalene-2,2'-oxolane]-1-carboxylate
PubChem CID122385408
Molecular FormulaC15H20Br2O4
Molecular Weight424.13 g/mol
Exact Mass421.97
IUPAC Namemethyl (1S,2R,4S,4aR,8aS)-1,4-dibromo-3-oxospiro[4a,5,6,7,8,8a-hexahydro-4H-naphthalene-2,2'-oxolane]-1-carboxylate
SMILESCOC(=O)[C@]1(Br)[C@H]2CCCC[C@H]2[C@H](Br)C(=O)[C@]12CCCO2
InChIInChI=1S/C15H20Br2O4/c1-20-13(19)15(17)10-6-3-2-5-9(10)11(16)12(18)14(15)7-4-8-21-14/h9-11H,2-8H2,1H3/t9-,10+,11+,14-,15-/m1/s1
InChIKeyZBUDLUGRCGRXON-CDYMVBJSSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.13
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl (1S,2R,4S,4aR,8aS)-1,4-dibromo-3-oxospiro[4a,5,6,7,8,8a-hexahydro-4H-naphthalene-2,2'-oxolane]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4S,4aR,8aS)-1,4-dibromo-3-oxospiro[4a,5,6,7,8,8a-hexahydro-4H-naphthalene-2,2'-oxolane]-1-carboxylate?
The IUPAC name of methyl (1S,2R,4S,4aR,8aS)-1,4-dibromo-3-oxospiro[4a,5,6,7,8,8a-hexahydro-4H-naphthalene-2,2'-oxolane]-1-carboxylate (CID 122385408) is methyl (1S,2R,4S,4aR,8aS)-1,4-dibromo-3-oxospiro[4a,5,6,7,8,8a-hexahydro-4H-naphthalene-2,2'-oxolane]-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S,4aR,8aS)-1,4-dibromo-3-oxospiro[4a,5,6,7,8,8a-hexahydro-4H-naphthalene-2,2'-oxolane]-1-carboxylate?
The canonical SMILES for methyl (1S,2R,4S,4aR,8aS)-1,4-dibromo-3-oxospiro[4a,5,6,7,8,8a-hexahydro-4H-naphthalene-2,2'-oxolane]-1-carboxylate is COC(=O)[C@]1(Br)[C@H]2CCCC[C@H]2[C@H](Br)C(=O)[C@]12CCCO2.
What is the InChIKey of methyl (1S,2R,4S,4aR,8aS)-1,4-dibromo-3-oxospiro[4a,5,6,7,8,8a-hexahydro-4H-naphthalene-2,2'-oxolane]-1-carboxylate?
The InChIKey is ZBUDLUGRCGRXON-CDYMVBJSSA-N. The full InChI is InChI=1S/C15H20Br2O4/c1-20-13(19)15(17)10-6-3-2-5-9(10)11(16)12(18)14(15)7-4-8-21-14/h9-11H,2-8H2,1H3/t9-,10+,11+,14-,15-/m1/s1.
What are the key properties of methyl (1S,2R,4S,4aR,8aS)-1,4-dibromo-3-oxospiro[4a,5,6,7,8,8a-hexahydro-4H-naphthalene-2,2'-oxolane]-1-carboxylate?
methyl (1S,2R,4S,4aR,8aS)-1,4-dibromo-3-oxospiro[4a,5,6,7,8,8a-hexahydro-4H-naphthalene-2,2'-oxolane]-1-carboxylate has a molecular weight of 424.13 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S,4aR,8aS)-1,4-dibromo-3-oxospiro[4a,5,6,7,8,8a-hexahydro-4H-naphthalene-2,2'-oxolane]-1-carboxylate is sourced from PubChem (CID 122385408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).