(6S,6aR,8R,9R,10aS,10bR)-6-chloro-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxine

C16H25ClO6 — CID 25023423

IUPAC(6S,6aR,8R,9R,10aS,10bR)-6-chloro-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxine
SMILESCO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@@H](Cl)C=C1COC(C)(C)O[C@H]12
InChIInChI=1S/C16H25ClO6/c1-14(2)20-8-9-7-10(17)12-13(11(9)21-14)23-16(4,19-6)15(3,18-5)22-12/h7,10-13H,8H2,1-6H3/t10-,11+,12-,13-,15+,16+/m0/s1
InChIKeyCOGVXOKUAPXPBT-LQTRTAQESA-N
MW348.82 g/mol
LogP2.19
Rot. Bonds2

About (6S,6aR,8R,9R,10aS,10bR)-6-chloro-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxine

(6S,6aR,8R,9R,10aS,10bR)-6-chloro-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxine (PubChem CID 25023423) has the molecular formula C16H25ClO6 and a molecular weight of 348.82 g/mol. Its IUPAC name is (6S,6aR,8R,9R,10aS,10bR)-6-chloro-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxine.

Molecular Properties

Compound Name(6S,6aR,8R,9R,10aS,10bR)-6-chloro-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxine
PubChem CID25023423
Molecular FormulaC16H25ClO6
Molecular Weight348.82 g/mol
Exact Mass348.13
IUPAC Name(6S,6aR,8R,9R,10aS,10bR)-6-chloro-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxine
SMILESCO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@@H](Cl)C=C1COC(C)(C)O[C@H]12
InChIInChI=1S/C16H25ClO6/c1-14(2)20-8-9-7-10(17)12-13(11(9)21-14)23-16(4,19-6)15(3,18-5)22-12/h7,10-13H,8H2,1-6H3/t10-,11+,12-,13-,15+,16+/m0/s1
InChIKeyCOGVXOKUAPXPBT-LQTRTAQESA-N
XLogP2.19
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S,6aR,8R,9R,10aS,10bR)-6-chloro-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxine with MolForge

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Related Compounds

[(6R,6aR,8R,9R,10aS,10bR)-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxin-6-yl]oxy-tert-butyl-dimethylsilane
CID 135013965
(1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one
CID 25099103
(2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol
CID 132941367
(3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 134853657
(1aS,2R,7aS,7bR)-6,6,7b-trimethyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol
CID 132594237
(1R,3S,5R,6R,8S,10R,12S,13S)-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecane-2,9-diol
CID 11732292
(1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol
CID 11004093
1-[5-(methoxymethylidene)-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-ol
CID 174816188
(2R,3R,4aS,5R,8aR)-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-5,6,7,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-6-carbaldehyde
CID 91930488
(3aS,5R,5aS,7R,8R,9aS)-7,8-dimethoxy-7,8-dimethyl-3,3a,4,5,5a,9a-hexahydro-[1,4]dioxino[2,3-g][2,1]benzoxazol-5-ol
CID 139039015
[(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate
CID 156587407
(1S,2S,4R,7R,9S,10R,12R,13R)-9,12,13-trimethoxy-12,13-dimethyl-4-phenyl-3,5,8,11,14-pentaoxatricyclo[8.4.0.02,7]tetradecane
CID 132917532

Frequently Asked Questions

What is the IUPAC name of (6S,6aR,8R,9R,10aS,10bR)-6-chloro-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxine?
The IUPAC name of (6S,6aR,8R,9R,10aS,10bR)-6-chloro-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxine (CID 25023423) is (6S,6aR,8R,9R,10aS,10bR)-6-chloro-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxine.
What is the SMILES notation for (6S,6aR,8R,9R,10aS,10bR)-6-chloro-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxine?
The canonical SMILES for (6S,6aR,8R,9R,10aS,10bR)-6-chloro-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxine is CO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@@H](Cl)C=C1COC(C)(C)O[C@H]12.
What is the InChIKey of (6S,6aR,8R,9R,10aS,10bR)-6-chloro-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxine?
The InChIKey is COGVXOKUAPXPBT-LQTRTAQESA-N. The full InChI is InChI=1S/C16H25ClO6/c1-14(2)20-8-9-7-10(17)12-13(11(9)21-14)23-16(4,19-6)15(3,18-5)22-12/h7,10-13H,8H2,1-6H3/t10-,11+,12-,13-,15+,16+/m0/s1.
What are the key properties of (6S,6aR,8R,9R,10aS,10bR)-6-chloro-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxine?
(6S,6aR,8R,9R,10aS,10bR)-6-chloro-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxine has a molecular weight of 348.82 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,8R,9R,10aS,10bR)-6-chloro-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxine is sourced from PubChem (CID 25023423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).