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

C10H15BrO4 — CID 134931823

IUPAC(3aS,4R,5S,7aS)-7-bromo-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCO[C@H]1C=C(Br)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C10H15BrO4/c1-10(2)14-8-5(11)4-6(13-3)7(12)9(8)15-10/h4,6-9,12H,1-3H3/t6-,7+,8+,9-/m0/s1
InChIKeyQIEYOGFTPWVLTR-KDXUFGMBSA-N
MW279.13 g/mol
LogP1.17
Rot. Bonds1

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

(3aS,4R,5S,7aS)-7-bromo-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 134931823) has the molecular formula C10H15BrO4 and a molecular weight of 279.13 g/mol. Its IUPAC name is (3aS,4R,5S,7aS)-7-bromo-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4R,5S,7aS)-7-bromo-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID134931823
Molecular FormulaC10H15BrO4
Molecular Weight279.13 g/mol
Exact Mass278.02
IUPAC Name(3aS,4R,5S,7aS)-7-bromo-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCO[C@H]1C=C(Br)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C10H15BrO4/c1-10(2)14-8-5(11)4-6(13-3)7(12)9(8)15-10/h4,6-9,12H,1-3H3/t6-,7+,8+,9-/m0/s1
InChIKeyQIEYOGFTPWVLTR-KDXUFGMBSA-N
XLogP1.17
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aS)-7-bromo-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4R,5S,7aS)-7-bromo-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 134931823) is (3aS,4R,5S,7aS)-7-bromo-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4R,5S,7aS)-7-bromo-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4R,5S,7aS)-7-bromo-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is CO[C@H]1C=C(Br)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O.
What is the InChIKey of (3aS,4R,5S,7aS)-7-bromo-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is QIEYOGFTPWVLTR-KDXUFGMBSA-N. The full InChI is InChI=1S/C10H15BrO4/c1-10(2)14-8-5(11)4-6(13-3)7(12)9(8)15-10/h4,6-9,12H,1-3H3/t6-,7+,8+,9-/m0/s1.
What are the key properties of (3aS,4R,5S,7aS)-7-bromo-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4R,5S,7aS)-7-bromo-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 279.13 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7aS)-7-bromo-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 134931823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).