(3aS,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

C9H13ClO3 — CID 139262746

IUPAC(3aS,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)C(Cl)=CC[C@@H]2O
InChIInChI=1S/C9H13ClO3/c1-9(2)12-7-5(10)3-4-6(11)8(7)13-9/h3,6-8,11H,4H2,1-2H3/t6-,7+,8-/m0/s1
InChIKeyXKARQTGRSWANRX-RNJXMRFFSA-N
MW204.65 g/mol
LogP1.39
Rot. Bonds

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

(3aS,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 139262746) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is (3aS,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID139262746
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Name(3aS,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)C(Cl)=CC[C@@H]2O
InChIInChI=1S/C9H13ClO3/c1-9(2)12-7-5(10)3-4-6(11)8(7)13-9/h3,6-8,11H,4H2,1-2H3/t6-,7+,8-/m0/s1
InChIKeyXKARQTGRSWANRX-RNJXMRFFSA-N
XLogP1.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol with MolForge

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Related Compounds

(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,4S,5S,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 21626178
(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 11008348
(3aR,4R,5S,7aS)-4-bromo-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-ol
CID 10265865
(3aS,5aS,6aS,6bS)-4-chloro-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 10375596
(1R,2R,4R)-5-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 14558543
(1R,2S,4S)-6-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 14558562
(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 46180360
(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 46703882
(1R,2S,4R)-5-chloro-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 130755612
(3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 134853657

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 139262746) is (3aS,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is CC1(C)O[C@@H]2[C@H](O1)C(Cl)=CC[C@@H]2O.
What is the InChIKey of (3aS,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is XKARQTGRSWANRX-RNJXMRFFSA-N. The full InChI is InChI=1S/C9H13ClO3/c1-9(2)12-7-5(10)3-4-6(11)8(7)13-9/h3,6-8,11H,4H2,1-2H3/t6-,7+,8-/m0/s1.
What are the key properties of (3aS,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 204.65 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 139262746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).