(1'S,4'S)-5'-iodospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]

C9H13IO2 — CID 166052318

IUPAC(1'S,4'S)-5'-iodospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]
SMILESIC1C[C@@H]2C[C@H]1CC21OCCO1
InChIInChI=1S/C9H13IO2/c10-8-4-7-3-6(8)5-9(7)11-1-2-12-9/h6-8H,1-5H2/t6-,7-,8?/m0/s1
InChIKeyGKXRYMPJVUTFAW-WPZUCAASSA-N
MW280.11 g/mol
LogP1.96
Rot. Bonds

About (1'S,4'S)-5'-iodospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]

(1'S,4'S)-5'-iodospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane] (PubChem CID 166052318) has the molecular formula C9H13IO2 and a molecular weight of 280.11 g/mol. Its IUPAC name is (1'S,4'S)-5'-iodospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane].

Molecular Properties

Compound Name(1'S,4'S)-5'-iodospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]
PubChem CID166052318
Molecular FormulaC9H13IO2
Molecular Weight280.11 g/mol
Exact Mass280.00
IUPAC Name(1'S,4'S)-5'-iodospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]
SMILESIC1C[C@@H]2C[C@H]1CC21OCCO1
InChIInChI=1S/C9H13IO2/c10-8-4-7-3-6(8)5-9(7)11-1-2-12-9/h6-8H,1-5H2/t6-,7-,8?/m0/s1
InChIKeyGKXRYMPJVUTFAW-WPZUCAASSA-N
XLogP1.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 51.96
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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Related Compounds

5'-(7,13-dioxaspiro[5.7]tridecan-10-yl)spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]
CID 166816982
(1'R,2'S,4'R)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-ol
CID 11593551
ethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate
CID 21175471
(1'R,2'S,6'S)-spiro[1,3-dioxolane-2,8'-tricyclo[5.2.1.02,6]decane]
CID 21116154
spiro[1,3-dioxolane-2,6'-3-azabicyclo[3.2.0]heptane]
CID 71430725
2'-chlorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carbonitrile
CID 134967360
(1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione
CID 14781082
2-propyl-4,7-dioxaspiro[2.4]heptane
CID 134922933
(1'R,3'R,4'R)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]
CID 51669756
3'-iodo-2'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]
CID 117070185
(1'S,2'R,5'R,6'R)-spiro[1,3-dioxolane-2,3'-tricyclo[4.2.1.02,5]nonane]-2'-ol
CID 10750394
6'-nitrosospiro[1,3-dioxolane-2,2'-adamantane]
CID 90801410

Frequently Asked Questions

What is the IUPAC name of (1'S,4'S)-5'-iodospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]?
The IUPAC name of (1'S,4'S)-5'-iodospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane] (CID 166052318) is (1'S,4'S)-5'-iodospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane].
What is the SMILES notation for (1'S,4'S)-5'-iodospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]?
The canonical SMILES for (1'S,4'S)-5'-iodospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane] is IC1C[C@@H]2C[C@H]1CC21OCCO1.
What is the InChIKey of (1'S,4'S)-5'-iodospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]?
The InChIKey is GKXRYMPJVUTFAW-WPZUCAASSA-N. The full InChI is InChI=1S/C9H13IO2/c10-8-4-7-3-6(8)5-9(7)11-1-2-12-9/h6-8H,1-5H2/t6-,7-,8?/m0/s1.
What are the key properties of (1'S,4'S)-5'-iodospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]?
(1'S,4'S)-5'-iodospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane] has a molecular weight of 280.11 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4'S)-5'-iodospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 166052318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).