(2S,3S,4aS,8R,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-5-one

C19H23BrO6 — CID 12987032

IUPAC(2S,3S,4aS,8R,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
SMILESCO[C@@]1(C)O[C@H]2[C@H](O[C@]1(C)OC)C(=O)C(Br)=C[C@H]2OCc1ccccc1
InChIInChI=1S/C19H23BrO6/c1-18(22-3)19(2,23-4)26-17-15(21)13(20)10-14(16(17)25-18)24-11-12-8-6-5-7-9-12/h5-10,14,16-17H,11H2,1-4H3/t14-,16-,17-,18+,19+/m1/s1
InChIKeyIDBCHSMJUJPXDL-DBDQLMEASA-N
MW427.29 g/mol
LogP2.94
Rot. Bonds5

About (2S,3S,4aS,8R,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-5-one

(2S,3S,4aS,8R,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-5-one (PubChem CID 12987032) has the molecular formula C19H23BrO6 and a molecular weight of 427.29 g/mol. Its IUPAC name is (2S,3S,4aS,8R,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-5-one.

Molecular Properties

Compound Name(2S,3S,4aS,8R,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
PubChem CID12987032
Molecular FormulaC19H23BrO6
Molecular Weight427.29 g/mol
Exact Mass426.07
IUPAC Name(2S,3S,4aS,8R,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
SMILESCO[C@@]1(C)O[C@H]2[C@H](O[C@]1(C)OC)C(=O)C(Br)=C[C@H]2OCc1ccccc1
InChIInChI=1S/C19H23BrO6/c1-18(22-3)19(2,23-4)26-17-15(21)13(20)10-14(16(17)25-18)24-11-12-8-6-5-7-9-12/h5-10,14,16-17H,11H2,1-4H3/t14-,16-,17-,18+,19+/m1/s1
InChIKeyIDBCHSMJUJPXDL-DBDQLMEASA-N
XLogP2.94
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4aR,5R,6S,8S,8aR)-8-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-6-phenylmethoxy-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-ol
CID 71500285
1-methoxy-2,6,6-trimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]oct-2-ene
CID 22922457
(2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine
CID 102592216
(1S,2S,4R,5R,7R,8R,10S)-4,5-dimethoxy-4,5-dimethyl-8-phenylmethoxy-3,6,9,12-tetraoxa-13λ6-thiatricyclo[8.4.0.02,7]tetradecane 13,13-dioxide
CID 58747925
(3aS,4R,5S,7aR)-2,2,7-trimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 58798852
(2R,3R,4aR,5S,8S,8aS)-2,3-dimethyl-2,3,5-tris(phenylmethoxy)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
CID 11641941
(3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 11120486
(1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane
CID 11023166
methyl (2S,3S,4aR,6R,8R,8aS)-8-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carboxylate
CID 11353707
[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylmethoxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl]oxy-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] acetate
CID 16750891
(3aR,5R,6S,7S,7aR)-2-methoxy-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 11092391
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aS,8R,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
The IUPAC name of (2S,3S,4aS,8R,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-5-one (CID 12987032) is (2S,3S,4aS,8R,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-5-one.
What is the SMILES notation for (2S,3S,4aS,8R,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
The canonical SMILES for (2S,3S,4aS,8R,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-5-one is CO[C@@]1(C)O[C@H]2[C@H](O[C@]1(C)OC)C(=O)C(Br)=C[C@H]2OCc1ccccc1.
What is the InChIKey of (2S,3S,4aS,8R,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
The InChIKey is IDBCHSMJUJPXDL-DBDQLMEASA-N. The full InChI is InChI=1S/C19H23BrO6/c1-18(22-3)19(2,23-4)26-17-15(21)13(20)10-14(16(17)25-18)24-11-12-8-6-5-7-9-12/h5-10,14,16-17H,11H2,1-4H3/t14-,16-,17-,18+,19+/m1/s1.
What are the key properties of (2S,3S,4aS,8R,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
(2S,3S,4aS,8R,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-5-one has a molecular weight of 427.29 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aS,8R,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-5-one is sourced from PubChem (CID 12987032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).