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

C9H13ClO2 — CID 45112989

IUPAC(3aS,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2CCC=C(Cl)[C@H]2O1
InChIInChI=1S/C9H13ClO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h4,7-8H,3,5H2,1-2H3/t7-,8+/m0/s1
InChIKeyXFPGKUIAUJFKKB-JGVFFNPUSA-N
MW188.65 g/mol
LogP2.42
Rot. Bonds

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

(3aS,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (PubChem CID 45112989) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is (3aS,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
PubChem CID45112989
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name(3aS,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCC1(C)O[C@H]2CCC=C(Cl)[C@H]2O1
InChIInChI=1S/C9H13ClO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h4,7-8H,3,5H2,1-2H3/t7-,8+/m0/s1
InChIKeyXFPGKUIAUJFKKB-JGVFFNPUSA-N
XLogP2.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R,4aR,8aS)-5-chloro-2,3-dimethoxy-2,3-dimethyl-4a,7,8,8a-tetrahydro-1,4-benzodioxine
CID 11346060
6-Chloro-1,4-dioxaspiro[4.5]dec-6-ene
CID 85728275
7-Chloro-1,4-dioxaspiro[4.5]dec-6-ene
CID 85728283
(2R,3R)-6-chloro-2,3-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 135050421
(3aS,5aR,6aR,6bS)-4-chloro-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 10943568
(3aS,7aS)-4-chloro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 11106075
(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 58805455
(3aR,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 11768786
(3aS,5aS,6aS,6bS)-4-chloro-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 10375596
(2R,3R)-7-chloro-2,3-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 135050577
(3aS,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 139262746
[(3aR,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
CID 139262750

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The IUPAC name of (3aS,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (CID 45112989) is (3aS,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for (3aS,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The canonical SMILES for (3aS,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is CC1(C)O[C@H]2CCC=C(Cl)[C@H]2O1.
What is the InChIKey of (3aS,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The InChIKey is XFPGKUIAUJFKKB-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h4,7-8H,3,5H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (3aS,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
(3aS,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole has a molecular weight of 188.65 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 45112989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).