(3R)-3-[(1R)-1-iodoethyl]-1,4-dioxepan-5-one

C7H11IO3 — CID 10084467

IUPAC(3R)-3-[(1R)-1-iodoethyl]-1,4-dioxepan-5-one
SMILESC[C@@H](I)[C@H]1COCCC(=O)O1
InChIInChI=1S/C7H11IO3/c1-5(8)6-4-10-3-2-7(9)11-6/h5-6H,2-4H2,1H3/t5-,6-/m1/s1
InChIKeyXVQQBFGMKZJQDB-PHDIDXHHSA-N
MW270.07 g/mol
LogP1.14
Rot. Bonds1

About (3R)-3-[(1R)-1-iodoethyl]-1,4-dioxepan-5-one

(3R)-3-[(1R)-1-iodoethyl]-1,4-dioxepan-5-one (PubChem CID 10084467) has the molecular formula C7H11IO3 and a molecular weight of 270.07 g/mol. Its IUPAC name is (3R)-3-[(1R)-1-iodoethyl]-1,4-dioxepan-5-one.

Molecular Properties

Compound Name(3R)-3-[(1R)-1-iodoethyl]-1,4-dioxepan-5-one
PubChem CID10084467
Molecular FormulaC7H11IO3
Molecular Weight270.07 g/mol
Exact Mass269.98
IUPAC Name(3R)-3-[(1R)-1-iodoethyl]-1,4-dioxepan-5-one
SMILESC[C@@H](I)[C@H]1COCCC(=O)O1
InChIInChI=1S/C7H11IO3/c1-5(8)6-4-10-3-2-7(9)11-6/h5-6H,2-4H2,1H3/t5-,6-/m1/s1
InChIKeyXVQQBFGMKZJQDB-PHDIDXHHSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.07
LogP ≤ 51.14
H-Bond Donors ≤ 50
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

5-(1-iodoethyl)oxolan-2-one
CID 101198694
3-(iodomethyl)-1,4-dioxepan-5-one
CID 10083712
(4S)-4-propan-2-yloxetan-2-one
CID 11126218
(5R)-5-[(1S)-1-amino-3-methylbutyl]oxolan-2-one
CID 130877549
N-[(1R)-1-iodoethyl]-5-oxooxolane-2-carboxamide
CID 153078842
4-propan-2-yloxolan-2-one;5-propan-2-yloxolan-2-one
CID 155596266
5-(1-iodoethyl)-4,4-dimethyloxolan-2-one
CID 71405328
3-(1-iodoethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 118522965
(5R)-5-[(2S)-pent-4-en-2-yl]oxolan-2-one
CID 135037990
(5S)-5-[(1S)-1-bromopropyl]oxolan-2-one
CID 134965228
(4R,5R)-4-hydroxy-5-[(1R)-1-iodoethyl]oxolan-2-one
CID 134989575
7,8-bis(4-fluorophenoxy)-9-methyl-1,5-dioxonan-2-one
CID 141386227

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R)-1-iodoethyl]-1,4-dioxepan-5-one?
The IUPAC name of (3R)-3-[(1R)-1-iodoethyl]-1,4-dioxepan-5-one (CID 10084467) is (3R)-3-[(1R)-1-iodoethyl]-1,4-dioxepan-5-one.
What is the SMILES notation for (3R)-3-[(1R)-1-iodoethyl]-1,4-dioxepan-5-one?
The canonical SMILES for (3R)-3-[(1R)-1-iodoethyl]-1,4-dioxepan-5-one is C[C@@H](I)[C@H]1COCCC(=O)O1.
What is the InChIKey of (3R)-3-[(1R)-1-iodoethyl]-1,4-dioxepan-5-one?
The InChIKey is XVQQBFGMKZJQDB-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H11IO3/c1-5(8)6-4-10-3-2-7(9)11-6/h5-6H,2-4H2,1H3/t5-,6-/m1/s1.
What are the key properties of (3R)-3-[(1R)-1-iodoethyl]-1,4-dioxepan-5-one?
(3R)-3-[(1R)-1-iodoethyl]-1,4-dioxepan-5-one has a molecular weight of 270.07 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1R)-1-iodoethyl]-1,4-dioxepan-5-one is sourced from PubChem (CID 10084467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).