(3aS,4S,7aR)-4-hydroxy-6-iodo-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one

C10H13IO4 — CID 72697969

IUPAC(3aS,4S,7aR)-4-hydroxy-6-iodo-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@@H]2C=C(I)C(=O)[C@@H](O)[C@]2(C)O1
InChIInChI=1S/C10H13IO4/c1-9(2)14-6-4-5(11)7(12)8(13)10(6,3)15-9/h4,6,8,13H,1-3H3/t6-,8-,10-/m1/s1
InChIKeyFQPIDMQREBBPPG-GTNGPMTGSA-N
MW324.11 g/mol
LogP1.16
Rot. Bonds

About (3aS,4S,7aR)-4-hydroxy-6-iodo-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one

(3aS,4S,7aR)-4-hydroxy-6-iodo-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one (PubChem CID 72697969) has the molecular formula C10H13IO4 and a molecular weight of 324.11 g/mol. Its IUPAC name is (3aS,4S,7aR)-4-hydroxy-6-iodo-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aS,4S,7aR)-4-hydroxy-6-iodo-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
PubChem CID72697969
Molecular FormulaC10H13IO4
Molecular Weight324.11 g/mol
Exact Mass323.99
IUPAC Name(3aS,4S,7aR)-4-hydroxy-6-iodo-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
SMILESCC1(C)O[C@@H]2C=C(I)C(=O)[C@@H](O)[C@]2(C)O1
InChIInChI=1S/C10H13IO4/c1-9(2)14-6-4-5(11)7(12)8(13)10(6,3)15-9/h4,6,8,13H,1-3H3/t6-,8-,10-/m1/s1
InChIKeyFQPIDMQREBBPPG-GTNGPMTGSA-N
XLogP1.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.11
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-4-hydroxy-6-iodo-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (3aS,4S,7aR)-4-hydroxy-6-iodo-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one (CID 72697969) is (3aS,4S,7aR)-4-hydroxy-6-iodo-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aS,4S,7aR)-4-hydroxy-6-iodo-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (3aS,4S,7aR)-4-hydroxy-6-iodo-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one is CC1(C)O[C@@H]2C=C(I)C(=O)[C@@H](O)[C@]2(C)O1.
What is the InChIKey of (3aS,4S,7aR)-4-hydroxy-6-iodo-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one?
The InChIKey is FQPIDMQREBBPPG-GTNGPMTGSA-N. The full InChI is InChI=1S/C10H13IO4/c1-9(2)14-6-4-5(11)7(12)8(13)10(6,3)15-9/h4,6,8,13H,1-3H3/t6-,8-,10-/m1/s1.
What are the key properties of (3aS,4S,7aR)-4-hydroxy-6-iodo-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one?
(3aS,4S,7aR)-4-hydroxy-6-iodo-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one has a molecular weight of 324.11 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-4-hydroxy-6-iodo-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 72697969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).