(5aS,9R,9aR)-9-iodo-5a,6,7,8,9,9a-hexahydro-5H-benzo[e][1,4]dioxepin-2-one

C9H13IO3 — CID 10780238

IUPAC(5aS,9R,9aR)-9-iodo-5a,6,7,8,9,9a-hexahydro-5H-benzo[e][1,4]dioxepin-2-one
SMILESO=C1COC[C@@H]2CCC[C@@H](I)[C@@H]2O1
InChIInChI=1S/C9H13IO3/c10-7-3-1-2-6-4-12-5-8(11)13-9(6)7/h6-7,9H,1-5H2/t6-,7+,9+/m0/s1
InChIKeyVUGWDKARSBLOFT-LKEWCRSYSA-N
MW296.10 g/mol
LogP1.53
Rot. Bonds

About (5aS,9R,9aR)-9-iodo-5a,6,7,8,9,9a-hexahydro-5H-benzo[e][1,4]dioxepin-2-one

(5aS,9R,9aR)-9-iodo-5a,6,7,8,9,9a-hexahydro-5H-benzo[e][1,4]dioxepin-2-one (PubChem CID 10780238) has the molecular formula C9H13IO3 and a molecular weight of 296.10 g/mol. Its IUPAC name is (5aS,9R,9aR)-9-iodo-5a,6,7,8,9,9a-hexahydro-5H-benzo[e][1,4]dioxepin-2-one.

Molecular Properties

Compound Name(5aS,9R,9aR)-9-iodo-5a,6,7,8,9,9a-hexahydro-5H-benzo[e][1,4]dioxepin-2-one
PubChem CID10780238
Molecular FormulaC9H13IO3
Molecular Weight296.10 g/mol
Exact Mass295.99
IUPAC Name(5aS,9R,9aR)-9-iodo-5a,6,7,8,9,9a-hexahydro-5H-benzo[e][1,4]dioxepin-2-one
SMILESO=C1COC[C@@H]2CCC[C@@H](I)[C@@H]2O1
InChIInChI=1S/C9H13IO3/c10-7-3-1-2-6-4-12-5-8(11)13-9(6)7/h6-7,9H,1-5H2/t6-,7+,9+/m0/s1
InChIKeyVUGWDKARSBLOFT-LKEWCRSYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.10
LogP ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of (5aS,9R,9aR)-9-iodo-5a,6,7,8,9,9a-hexahydro-5H-benzo[e][1,4]dioxepin-2-one?
The IUPAC name of (5aS,9R,9aR)-9-iodo-5a,6,7,8,9,9a-hexahydro-5H-benzo[e][1,4]dioxepin-2-one (CID 10780238) is (5aS,9R,9aR)-9-iodo-5a,6,7,8,9,9a-hexahydro-5H-benzo[e][1,4]dioxepin-2-one.
What is the SMILES notation for (5aS,9R,9aR)-9-iodo-5a,6,7,8,9,9a-hexahydro-5H-benzo[e][1,4]dioxepin-2-one?
The canonical SMILES for (5aS,9R,9aR)-9-iodo-5a,6,7,8,9,9a-hexahydro-5H-benzo[e][1,4]dioxepin-2-one is O=C1COC[C@@H]2CCC[C@@H](I)[C@@H]2O1.
What is the InChIKey of (5aS,9R,9aR)-9-iodo-5a,6,7,8,9,9a-hexahydro-5H-benzo[e][1,4]dioxepin-2-one?
The InChIKey is VUGWDKARSBLOFT-LKEWCRSYSA-N. The full InChI is InChI=1S/C9H13IO3/c10-7-3-1-2-6-4-12-5-8(11)13-9(6)7/h6-7,9H,1-5H2/t6-,7+,9+/m0/s1.
What are the key properties of (5aS,9R,9aR)-9-iodo-5a,6,7,8,9,9a-hexahydro-5H-benzo[e][1,4]dioxepin-2-one?
(5aS,9R,9aR)-9-iodo-5a,6,7,8,9,9a-hexahydro-5H-benzo[e][1,4]dioxepin-2-one has a molecular weight of 296.10 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9R,9aR)-9-iodo-5a,6,7,8,9,9a-hexahydro-5H-benzo[e][1,4]dioxepin-2-one is sourced from PubChem (CID 10780238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).