(1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C9H11IO3 — CID 11878110

IUPAC(1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1O[C@@H]2[C@@H](I)[C@H]3C[C@@H]2[C@H]1[C@@H]3CO
InChIInChI=1S/C9H11IO3/c10-7-3-1-4-6(5(3)2-11)9(12)13-8(4)7/h3-8,11H,1-2H2/t3-,4+,5+,6-,7-,8-/m0/s1
InChIKeyPSTGDDPSSSCMBH-WQJFPXAQSA-N
MW294.09 g/mol
LogP0.59
Rot. Bonds1

About (1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one

(1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 11878110) has the molecular formula C9H11IO3 and a molecular weight of 294.09 g/mol. Its IUPAC name is (1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name(1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID11878110
Molecular FormulaC9H11IO3
Molecular Weight294.09 g/mol
Exact Mass293.98
IUPAC Name(1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1O[C@@H]2[C@@H](I)[C@H]3C[C@@H]2[C@H]1[C@@H]3CO
InChIInChI=1S/C9H11IO3/c10-7-3-1-4-6(5(3)2-11)9(12)13-8(4)7/h3-8,11H,1-2H2/t3-,4+,5+,6-,7-,8-/m0/s1
InChIKeyPSTGDDPSSSCMBH-WQJFPXAQSA-N
XLogP0.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.09
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,6S,7S,10R)-10-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.3.1.03,7]decan-5-one
CID 98131243
(1S,2R,3S,6R,7R,9S)-2-bromo-9-(hydroxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98723623
(2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 11969546
(1S)-2-methyl-9-propyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 89125087
9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 58887285
benzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate
CID 98125217
(3S)-3-methyl-10-[[(2R,9S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methyl]-6-oxatricyclo[5.2.1.04,8]decan-5-one
CID 146557622
2-(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-methylprop-2-enoate
CID 58887182
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 98337775
(1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one
CID 23327737
(1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98042923
2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 140785075

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of (1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 11878110) is (1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for (1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for (1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one is O=C1O[C@@H]2[C@@H](I)[C@H]3C[C@@H]2[C@H]1[C@@H]3CO.
What is the InChIKey of (1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is PSTGDDPSSSCMBH-WQJFPXAQSA-N. The full InChI is InChI=1S/C9H11IO3/c10-7-3-1-4-6(5(3)2-11)9(12)13-8(4)7/h3-8,11H,1-2H2/t3-,4+,5+,6-,7-,8-/m0/s1.
What are the key properties of (1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
(1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 294.09 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 11878110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).