(3aS,7aS)-4-iodo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole

C9H11IO2 — CID 25111397

IUPAC(3aS,7aS)-4-iodo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2C=CC=C(I)[C@H]2O1
InChIInChI=1S/C9H11IO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-5,7-8H,1-2H3/t7-,8+/m0/s1
InChIKeyYYPPMCOGAHAMOZ-JGVFFNPUSA-N
MW278.09 g/mol
LogP2.40
Rot. Bonds

About (3aS,7aS)-4-iodo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole

(3aS,7aS)-4-iodo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (PubChem CID 25111397) has the molecular formula C9H11IO2 and a molecular weight of 278.09 g/mol. Its IUPAC name is (3aS,7aS)-4-iodo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,7aS)-4-iodo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
PubChem CID25111397
Molecular FormulaC9H11IO2
Molecular Weight278.09 g/mol
Exact Mass277.98
IUPAC Name(3aS,7aS)-4-iodo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2C=CC=C(I)[C@H]2O1
InChIInChI=1S/C9H11IO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-5,7-8H,1-2H3/t7-,8+/m0/s1
InChIKeyYYPPMCOGAHAMOZ-JGVFFNPUSA-N
XLogP2.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3As,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 10986433
(3aS,7aS)-4-iodo-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 11594493
(3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 11052017
3a,7a-dihydro-2,2-dimethyl-1,3-Benzodioxole
CID 11768761
(3aS,7aS)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 11806497
(3aS,7aS)-4-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 21582803
1,3-Benzodioxole, 3a,7a-dihydro-2,2,4-trimethyl-
CID 573109
Lithium 2-methyl-2-phenyl-1,3-dioxolane
CID 15629141
rac-(3aR,7aS)-5-bromo-2,2-dimethyl-3a,7a-dihydrobenzo[d][1,3]dioxole
CID 121233012
(3aR,7aS)-5-isopropyl-2,2-dimethyl-3a,7a-dihydrobenzo[d][1,3]dioxole (racemic)
CID 124670279
(3aR,7aS)-5-(1,1-dimethoxyethyl)-2,2-dimethyl-3a,7a-dihydrobenzo[d][1,3]dioxole (racemic)
CID 125462066
(3As,7ar)-3a,7a-dihydro-3a-(iodomethyl)-2,2-dimethyl-1,3-benzodioxole
CID 129837657

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-4-iodo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The IUPAC name of (3aS,7aS)-4-iodo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole (CID 25111397) is (3aS,7aS)-4-iodo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole.
What is the SMILES notation for (3aS,7aS)-4-iodo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The canonical SMILES for (3aS,7aS)-4-iodo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is CC1(C)O[C@H]2C=CC=C(I)[C@H]2O1.
What is the InChIKey of (3aS,7aS)-4-iodo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
The InChIKey is YYPPMCOGAHAMOZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H11IO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-5,7-8H,1-2H3/t7-,8+/m0/s1.
What are the key properties of (3aS,7aS)-4-iodo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole?
(3aS,7aS)-4-iodo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole has a molecular weight of 278.09 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-4-iodo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole is sourced from PubChem (CID 25111397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).