(3S,4S)-3-iodo-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one

C14H15IO2 — CID 102114565

IUPAC(3S,4S)-3-iodo-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one
SMILESCOc1cccc2c1CC[C@H](I)[C@@]21CCC1=O
InChIInChI=1S/C14H15IO2/c1-17-11-4-2-3-10-9(11)5-6-12(15)14(10)8-7-13(14)16/h2-4,12H,5-8H2,1H3/t12-,14+/m0/s1
InChIKeyJYMFREJDSCJMEM-GXTWGEPZSA-N
MW342.18 g/mol
LogP3.05
Rot. Bonds1

About (3S,4S)-3-iodo-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one

(3S,4S)-3-iodo-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one (PubChem CID 102114565) has the molecular formula C14H15IO2 and a molecular weight of 342.18 g/mol. Its IUPAC name is (3S,4S)-3-iodo-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one.

Molecular Properties

Compound Name(3S,4S)-3-iodo-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one
PubChem CID102114565
Molecular FormulaC14H15IO2
Molecular Weight342.18 g/mol
Exact Mass342.01
IUPAC Name(3S,4S)-3-iodo-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one
SMILESCOc1cccc2c1CC[C@H](I)[C@@]21CCC1=O
InChIInChI=1S/C14H15IO2/c1-17-11-4-2-3-10-9(11)5-6-12(15)14(10)8-7-13(14)16/h2-4,12H,5-8H2,1H3/t12-,14+/m0/s1
InChIKeyJYMFREJDSCJMEM-GXTWGEPZSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-iodo-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one?
The IUPAC name of (3S,4S)-3-iodo-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one (CID 102114565) is (3S,4S)-3-iodo-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one.
What is the SMILES notation for (3S,4S)-3-iodo-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one?
The canonical SMILES for (3S,4S)-3-iodo-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one is COc1cccc2c1CC[C@H](I)[C@@]21CCC1=O.
What is the InChIKey of (3S,4S)-3-iodo-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one?
The InChIKey is JYMFREJDSCJMEM-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H15IO2/c1-17-11-4-2-3-10-9(11)5-6-12(15)14(10)8-7-13(14)16/h2-4,12H,5-8H2,1H3/t12-,14+/m0/s1.
What are the key properties of (3S,4S)-3-iodo-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one?
(3S,4S)-3-iodo-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one has a molecular weight of 342.18 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-iodo-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one is sourced from PubChem (CID 102114565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).