(3S)-8-iodo-3,4-dihydro-2H-chromene-3-carboxylic acid

C10H9IO3 — CID 130729134

IUPAC(3S)-8-iodo-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)[C@@H]1COc2c(I)cccc2C1
InChIInChI=1S/C10H9IO3/c11-8-3-1-2-6-4-7(10(12)13)5-14-9(6)8/h1-3,7H,4-5H2,(H,12,13)/t7-/m0/s1
InChIKeyUMQSBFUMDYICGZ-ZETCQYMHSA-N
MW304.08 g/mol
LogP1.93
Rot. Bonds1

About (3S)-8-iodo-3,4-dihydro-2H-chromene-3-carboxylic acid

(3S)-8-iodo-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 130729134) has the molecular formula C10H9IO3 and a molecular weight of 304.08 g/mol. Its IUPAC name is (3S)-8-iodo-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-iodo-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID130729134
Molecular FormulaC10H9IO3
Molecular Weight304.08 g/mol
Exact Mass303.96
IUPAC Name(3S)-8-iodo-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)[C@@H]1COc2c(I)cccc2C1
InChIInChI=1S/C10H9IO3/c11-8-3-1-2-6-4-7(10(12)13)5-14-9(6)8/h1-3,7H,4-5H2,(H,12,13)/t7-/m0/s1
InChIKeyUMQSBFUMDYICGZ-ZETCQYMHSA-N
XLogP1.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.08
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-iodo-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of (3S)-8-iodo-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 130729134) is (3S)-8-iodo-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (3S)-8-iodo-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for (3S)-8-iodo-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)[C@@H]1COc2c(I)cccc2C1.
What is the InChIKey of (3S)-8-iodo-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is UMQSBFUMDYICGZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H9IO3/c11-8-3-1-2-6-4-7(10(12)13)5-14-9(6)8/h1-3,7H,4-5H2,(H,12,13)/t7-/m0/s1.
What are the key properties of (3S)-8-iodo-3,4-dihydro-2H-chromene-3-carboxylic acid?
(3S)-8-iodo-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 304.08 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-iodo-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 130729134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).