(3aS,7aS)-4-chloro-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole

C9H11ClO2 — CID 10821555

IUPAC(3aS,7aS)-4-chloro-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole
SMILES[2H]C1=C([2H])[C@]2([2H])OC(C)(C)O[C@]2([2H])C(Cl)=C1[2H]
InChIInChI=1S/C9H11ClO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-5,7-8H,1-2H3/t7-,8+/m0/s1/i3D,4D,5D,7D,8D
InChIKeyHFZBUJZEUFTMKF-GTTCYVNSSA-N
MW191.67 g/mol
LogP2.20
Rot. Bonds

About (3aS,7aS)-4-chloro-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole

(3aS,7aS)-4-chloro-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole (PubChem CID 10821555) has the molecular formula C9H11ClO2 and a molecular weight of 191.67 g/mol. Its IUPAC name is (3aS,7aS)-4-chloro-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,7aS)-4-chloro-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole
PubChem CID10821555
Molecular FormulaC9H11ClO2
Molecular Weight191.67 g/mol
Exact Mass191.08
IUPAC Name(3aS,7aS)-4-chloro-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole
SMILES[2H]C1=C([2H])[C@]2([2H])OC(C)(C)O[C@]2([2H])C(Cl)=C1[2H]
InChIInChI=1S/C9H11ClO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-5,7-8H,1-2H3/t7-,8+/m0/s1/i3D,4D,5D,7D,8D
InChIKeyHFZBUJZEUFTMKF-GTTCYVNSSA-N
XLogP2.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.67
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-4-chloro-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole?
The IUPAC name of (3aS,7aS)-4-chloro-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole (CID 10821555) is (3aS,7aS)-4-chloro-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole.
What is the SMILES notation for (3aS,7aS)-4-chloro-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole?
The canonical SMILES for (3aS,7aS)-4-chloro-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole is [2H]C1=C([2H])[C@]2([2H])OC(C)(C)O[C@]2([2H])C(Cl)=C1[2H].
What is the InChIKey of (3aS,7aS)-4-chloro-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole?
The InChIKey is HFZBUJZEUFTMKF-GTTCYVNSSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-5,7-8H,1-2H3/t7-,8+/m0/s1/i3D,4D,5D,7D,8D.
What are the key properties of (3aS,7aS)-4-chloro-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole?
(3aS,7aS)-4-chloro-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole has a molecular weight of 191.67 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-4-chloro-3a,5,6,7,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxole is sourced from PubChem (CID 10821555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).