(4aR,6S,7S,8R,8aR)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C19H26O6 — CID 162872982

IUPAC(4aR,6S,7S,8R,8aR)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESC/C=C\C#CC#CCCCO[C@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H](O)[C@@H]1O
InChIInChI=1S/C19H26O6/c1-4-5-6-7-8-9-10-11-12-22-18-16(21)15(20)17-14(24-18)13-23-19(2,3)25-17/h4-5,14-18,20-21H,10-13H2,1-3H3/b5-4-/t14-,15-,16+,17+,18+/m1/s1
InChIKeyDWCYZAGYVGTNEU-KDZUIMEASA-N
MW350.41 g/mol
LogP0.96
Rot. Bonds4

About (4aR,6S,7S,8R,8aR)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(4aR,6S,7S,8R,8aR)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 162872982) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is (4aR,6S,7S,8R,8aR)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(4aR,6S,7S,8R,8aR)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID162872982
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name(4aR,6S,7S,8R,8aR)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESC/C=C\C#CC#CCCCO[C@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H](O)[C@@H]1O
InChIInChI=1S/C19H26O6/c1-4-5-6-7-8-9-10-11-12-22-18-16(21)15(20)17-14(24-18)13-23-19(2,3)25-17/h4-5,14-18,20-21H,10-13H2,1-3H3/b5-4-/t14-,15-,16+,17+,18+/m1/s1
InChIKeyDWCYZAGYVGTNEU-KDZUIMEASA-N
XLogP0.96
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4aR,6S,7S,8R,8aR)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol with MolForge

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Related Compounds

(4aR,6R,7R,8R,8aS)-2,2-dimethyl-6-propoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 174939901
(2S,3S,4R,5R,6S)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163004498
(4aR,6S,7S,8R,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 71750396
(4aR,6S,7R,8S,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 12897372
2-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]ethanol
CID 101335184
N-(8-hydroxy-2,2-dimethyl-6-octoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 3457537
N-[(4aR,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-octoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 129428846
(6S,8S,8aS)-6-[(3R,4S,6R)-4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 70960078
(4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 134882708
(1R,6R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol
CID 71171615
(2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol
CID 11192762
(4aR,6R,7R,8R,8aR)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-[(E)-prop-1-enoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 68951335

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7S,8R,8aR)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (4aR,6S,7S,8R,8aR)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 162872982) is (4aR,6S,7S,8R,8aR)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (4aR,6S,7S,8R,8aR)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (4aR,6S,7S,8R,8aR)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is C/C=C\C#CC#CCCCO[C@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H](O)[C@@H]1O.
What is the InChIKey of (4aR,6S,7S,8R,8aR)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is DWCYZAGYVGTNEU-KDZUIMEASA-N. The full InChI is InChI=1S/C19H26O6/c1-4-5-6-7-8-9-10-11-12-22-18-16(21)15(20)17-14(24-18)13-23-19(2,3)25-17/h4-5,14-18,20-21H,10-13H2,1-3H3/b5-4-/t14-,15-,16+,17+,18+/m1/s1.
What are the key properties of (4aR,6S,7S,8R,8aR)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(4aR,6S,7S,8R,8aR)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 350.41 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7S,8R,8aR)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 162872982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).