(3R,5R)-7-chloro-3-(4-iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one

C14H10ClIO3 — CID 73356725

IUPAC(3R,5R)-7-chloro-3-(4-iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
SMILESO=C1C=C[C@@]2(C=C1Cl)OC[C@@H](c1ccc(I)cc1)O2
InChIInChI=1S/C14H10ClIO3/c15-11-7-14(6-5-12(11)17)18-8-13(19-14)9-1-3-10(16)4-2-9/h1-7,13H,8H2/t13-,14+/m0/s1
InChIKeyIXNMJGORXMJZOQ-UONOGXRCSA-N
MW388.59 g/mol
LogP3.34
Rot. Bonds1

About (3R,5R)-7-chloro-3-(4-iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one

(3R,5R)-7-chloro-3-(4-iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one (PubChem CID 73356725) has the molecular formula C14H10ClIO3 and a molecular weight of 388.59 g/mol. Its IUPAC name is (3R,5R)-7-chloro-3-(4-iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one.

Molecular Properties

Compound Name(3R,5R)-7-chloro-3-(4-iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
PubChem CID73356725
Molecular FormulaC14H10ClIO3
Molecular Weight388.59 g/mol
Exact Mass387.94
IUPAC Name(3R,5R)-7-chloro-3-(4-iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
SMILESO=C1C=C[C@@]2(C=C1Cl)OC[C@@H](c1ccc(I)cc1)O2
InChIInChI=1S/C14H10ClIO3/c15-11-7-14(6-5-12(11)17)18-8-13(19-14)9-1-3-10(16)4-2-9/h1-7,13H,8H2/t13-,14+/m0/s1
InChIKeyIXNMJGORXMJZOQ-UONOGXRCSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(3-Bromophenyl)-7-chloro-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 73355177
2-(3-Iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 72205615
2-(4-Iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 72205616
(3R,5S)-7-chloro-3-(4-iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 72206359
7-Chloro-3-(4-chlorophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 73346073
3-(4-Bromophenyl)-7-chloro-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 73346074
7-Chloro-3-(3-iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 73353669
4-(Benzyloxy)-4-methoxycyclohexa-2,5-dien-1-one
CID 12935906
2-(4-Iodophenyl)-2-methyl-1,3-dioxolane
CID 11666435
2-(3-Chloropropyl)-2-phenyl-1,3-dioxolane
CID 12866338
4-(Chloromethyl)-2-methyl-2-phenyl-1,3-dioxolane
CID 239446
1,4-Dioxaspiro[4.5]deca-6,9-dien-8-one, 2,3-diphenyl-, (2R,3R)-
CID 10063606

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-chloro-3-(4-iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one?
The IUPAC name of (3R,5R)-7-chloro-3-(4-iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one (CID 73356725) is (3R,5R)-7-chloro-3-(4-iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one.
What is the SMILES notation for (3R,5R)-7-chloro-3-(4-iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one?
The canonical SMILES for (3R,5R)-7-chloro-3-(4-iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one is O=C1C=C[C@@]2(C=C1Cl)OC[C@@H](c1ccc(I)cc1)O2.
What is the InChIKey of (3R,5R)-7-chloro-3-(4-iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one?
The InChIKey is IXNMJGORXMJZOQ-UONOGXRCSA-N. The full InChI is InChI=1S/C14H10ClIO3/c15-11-7-14(6-5-12(11)17)18-8-13(19-14)9-1-3-10(16)4-2-9/h1-7,13H,8H2/t13-,14+/m0/s1.
What are the key properties of (3R,5R)-7-chloro-3-(4-iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one?
(3R,5R)-7-chloro-3-(4-iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one has a molecular weight of 388.59 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-chloro-3-(4-iodophenyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one is sourced from PubChem (CID 73356725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).