(2R,3R,4aR,8aS)-5-chloro-2,3-dimethoxy-2,3-dimethyl-4a,7,8,8a-tetrahydro-1,4-benzodioxine

C12H19ClO4 — CID 11346060

IUPAC(2R,3R,4aR,8aS)-5-chloro-2,3-dimethoxy-2,3-dimethyl-4a,7,8,8a-tetrahydro-1,4-benzodioxine
SMILESCO[C@]1(C)O[C@H]2CCC=C(Cl)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C12H19ClO4/c1-11(14-3)12(2,15-4)17-10-8(13)6-5-7-9(10)16-11/h6,9-10H,5,7H2,1-4H3/t9-,10-,11+,12+/m0/s1
InChIKeyROKAOAVIKYZRQW-NNYUYHANSA-N
MW262.73 g/mol
LogP2.41
Rot. Bonds2

About (2R,3R,4aR,8aS)-5-chloro-2,3-dimethoxy-2,3-dimethyl-4a,7,8,8a-tetrahydro-1,4-benzodioxine

(2R,3R,4aR,8aS)-5-chloro-2,3-dimethoxy-2,3-dimethyl-4a,7,8,8a-tetrahydro-1,4-benzodioxine (PubChem CID 11346060) has the molecular formula C12H19ClO4 and a molecular weight of 262.73 g/mol. Its IUPAC name is (2R,3R,4aR,8aS)-5-chloro-2,3-dimethoxy-2,3-dimethyl-4a,7,8,8a-tetrahydro-1,4-benzodioxine.

Molecular Properties

Compound Name(2R,3R,4aR,8aS)-5-chloro-2,3-dimethoxy-2,3-dimethyl-4a,7,8,8a-tetrahydro-1,4-benzodioxine
PubChem CID11346060
Molecular FormulaC12H19ClO4
Molecular Weight262.73 g/mol
Exact Mass262.10
IUPAC Name(2R,3R,4aR,8aS)-5-chloro-2,3-dimethoxy-2,3-dimethyl-4a,7,8,8a-tetrahydro-1,4-benzodioxine
SMILESCO[C@]1(C)O[C@H]2CCC=C(Cl)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C12H19ClO4/c1-11(14-3)12(2,15-4)17-10-8(13)6-5-7-9(10)16-11/h6,9-10H,5,7H2,1-4H3/t9-,10-,11+,12+/m0/s1
InChIKeyROKAOAVIKYZRQW-NNYUYHANSA-N
XLogP2.41
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.73
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aR,8aS)-5-chloro-2,3-dimethoxy-2,3-dimethyl-4a,7,8,8a-tetrahydro-1,4-benzodioxine?
The IUPAC name of (2R,3R,4aR,8aS)-5-chloro-2,3-dimethoxy-2,3-dimethyl-4a,7,8,8a-tetrahydro-1,4-benzodioxine (CID 11346060) is (2R,3R,4aR,8aS)-5-chloro-2,3-dimethoxy-2,3-dimethyl-4a,7,8,8a-tetrahydro-1,4-benzodioxine.
What is the SMILES notation for (2R,3R,4aR,8aS)-5-chloro-2,3-dimethoxy-2,3-dimethyl-4a,7,8,8a-tetrahydro-1,4-benzodioxine?
The canonical SMILES for (2R,3R,4aR,8aS)-5-chloro-2,3-dimethoxy-2,3-dimethyl-4a,7,8,8a-tetrahydro-1,4-benzodioxine is CO[C@]1(C)O[C@H]2CCC=C(Cl)[C@@H]2O[C@@]1(C)OC.
What is the InChIKey of (2R,3R,4aR,8aS)-5-chloro-2,3-dimethoxy-2,3-dimethyl-4a,7,8,8a-tetrahydro-1,4-benzodioxine?
The InChIKey is ROKAOAVIKYZRQW-NNYUYHANSA-N. The full InChI is InChI=1S/C12H19ClO4/c1-11(14-3)12(2,15-4)17-10-8(13)6-5-7-9(10)16-11/h6,9-10H,5,7H2,1-4H3/t9-,10-,11+,12+/m0/s1.
What are the key properties of (2R,3R,4aR,8aS)-5-chloro-2,3-dimethoxy-2,3-dimethyl-4a,7,8,8a-tetrahydro-1,4-benzodioxine?
(2R,3R,4aR,8aS)-5-chloro-2,3-dimethoxy-2,3-dimethyl-4a,7,8,8a-tetrahydro-1,4-benzodioxine has a molecular weight of 262.73 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,8aS)-5-chloro-2,3-dimethoxy-2,3-dimethyl-4a,7,8,8a-tetrahydro-1,4-benzodioxine is sourced from PubChem (CID 11346060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).