(1R,3S,4S,5R,7S)-4-iodoadamantan-2-one

C10H13IO — CID 98536749

IUPAC(1R,3S,4S,5R,7S)-4-iodoadamantan-2-one
SMILESO=C1[C@@H]2C[C@H]3C[C@H](C2)[C@H](I)[C@H]1C3
InChIInChI=1S/C10H13IO/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-9H,1-4H2/t5-,6-,7-,8-,9+/m1/s1
InChIKeyPLSIVLGZSAHBHL-OKNNCHMLSA-N
MW276.12 g/mol
LogP2.43
Rot. Bonds

About (1R,3S,4S,5R,7S)-4-iodoadamantan-2-one

(1R,3S,4S,5R,7S)-4-iodoadamantan-2-one (PubChem CID 98536749) has the molecular formula C10H13IO and a molecular weight of 276.12 g/mol. Its IUPAC name is (1R,3S,4S,5R,7S)-4-iodoadamantan-2-one.

Molecular Properties

Compound Name(1R,3S,4S,5R,7S)-4-iodoadamantan-2-one
PubChem CID98536749
Molecular FormulaC10H13IO
Molecular Weight276.12 g/mol
Exact Mass276.00
IUPAC Name(1R,3S,4S,5R,7S)-4-iodoadamantan-2-one
SMILESO=C1[C@@H]2C[C@H]3C[C@H](C2)[C@H](I)[C@H]1C3
InChIInChI=1S/C10H13IO/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-9H,1-4H2/t5-,6-,7-,8-,9+/m1/s1
InChIKeyPLSIVLGZSAHBHL-OKNNCHMLSA-N
XLogP2.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1R,3S,4S,5R,7S)-4-iodoadamantan-2-one?
The IUPAC name of (1R,3S,4S,5R,7S)-4-iodoadamantan-2-one (CID 98536749) is (1R,3S,4S,5R,7S)-4-iodoadamantan-2-one.
What is the SMILES notation for (1R,3S,4S,5R,7S)-4-iodoadamantan-2-one?
The canonical SMILES for (1R,3S,4S,5R,7S)-4-iodoadamantan-2-one is O=C1[C@@H]2C[C@H]3C[C@H](C2)[C@H](I)[C@H]1C3.
What is the InChIKey of (1R,3S,4S,5R,7S)-4-iodoadamantan-2-one?
The InChIKey is PLSIVLGZSAHBHL-OKNNCHMLSA-N. The full InChI is InChI=1S/C10H13IO/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-9H,1-4H2/t5-,6-,7-,8-,9+/m1/s1.
What are the key properties of (1R,3S,4S,5R,7S)-4-iodoadamantan-2-one?
(1R,3S,4S,5R,7S)-4-iodoadamantan-2-one has a molecular weight of 276.12 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5R,7S)-4-iodoadamantan-2-one is sourced from PubChem (CID 98536749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).