methyl 9-[[(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate

C28H48O11 — CID 91559011

IUPACmethyl 9-[[(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
SMILESCOC(=O)CCCCCCCCOC1OC2COC(C)O[C@H]2[C@H](C)C1O[C@@H]1OC2COC(C)O[C@H]2[C@H](C)C1O
InChIInChI=1S/C28H48O11/c1-16-23(30)27(37-20-14-33-18(3)35-24(16)20)39-26-17(2)25-21(15-34-19(4)36-25)38-28(26)32-13-11-9-7-6-8-10-12-22(29)31-5/h16-21,23-28,30H,6-15H2,1-5H3/t16-,17+,18?,19?,20?,21?,23?,24+,25+,26?,27+,28?/m1/s1
InChIKeyHDWNOUMZVXPAGE-BKUIHTQDSA-N
MW560.68 g/mol
LogP2.90
Rot. Bonds12

About methyl 9-[[(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate

methyl 9-[[(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate (PubChem CID 91559011) has the molecular formula C28H48O11 and a molecular weight of 560.68 g/mol. Its IUPAC name is methyl 9-[[(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate.

Molecular Properties

Compound Namemethyl 9-[[(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
PubChem CID91559011
Molecular FormulaC28H48O11
Molecular Weight560.68 g/mol
Exact Mass560.32
IUPAC Namemethyl 9-[[(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
SMILESCOC(=O)CCCCCCCCOC1OC2COC(C)O[C@H]2[C@H](C)C1O[C@@H]1OC2COC(C)O[C@H]2[C@H](C)C1O
InChIInChI=1S/C28H48O11/c1-16-23(30)27(37-20-14-33-18(3)35-24(16)20)39-26-17(2)25-21(15-34-19(4)36-25)38-28(26)32-13-11-9-7-6-8-10-12-22(29)31-5/h16-21,23-28,30H,6-15H2,1-5H3/t16-,17+,18?,19?,20?,21?,23?,24+,25+,26?,27+,28?/m1/s1
InChIKeyHDWNOUMZVXPAGE-BKUIHTQDSA-N
XLogP2.90
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 9-[[(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

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CID 11607781
Tricolorin A
CID 10418553
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CID 131634604
Methyl Glucose Isostearate
CID 133065430
[(2S,3R,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-26-acetyloxy-7,25-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2S)-2-methylbutanoate
CID 118717804
[(2S,3R,4R,5S,6S)-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate
CID 118717808
methyl (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate
CID 118717809
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
CID 168207
Caminoside A
CID 21777925
Tritriacontanoic acid, 3-((6-O-(3,17-bis(beta-D-glucopyranosyloxy)-1-oxotetracosyl)-beta-Dglucopyranosyl)oxy)-17(beta-D-glucopyranosyloxy)-32-hydroxy-, intramol. ester
CID 475416
Stansin 1
CID 11240233
pescaprein III
CID 21575467

Frequently Asked Questions

What is the IUPAC name of methyl 9-[[(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate?
The IUPAC name of methyl 9-[[(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate (CID 91559011) is methyl 9-[[(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate.
What is the SMILES notation for methyl 9-[[(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate?
The canonical SMILES for methyl 9-[[(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate is COC(=O)CCCCCCCCOC1OC2COC(C)O[C@H]2[C@H](C)C1O[C@@H]1OC2COC(C)O[C@H]2[C@H](C)C1O.
What is the InChIKey of methyl 9-[[(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate?
The InChIKey is HDWNOUMZVXPAGE-BKUIHTQDSA-N. The full InChI is InChI=1S/C28H48O11/c1-16-23(30)27(37-20-14-33-18(3)35-24(16)20)39-26-17(2)25-21(15-34-19(4)36-25)38-28(26)32-13-11-9-7-6-8-10-12-22(29)31-5/h16-21,23-28,30H,6-15H2,1-5H3/t16-,17+,18?,19?,20?,21?,23?,24+,25+,26?,27+,28?/m1/s1.
What are the key properties of methyl 9-[[(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate?
methyl 9-[[(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate has a molecular weight of 560.68 g/mol, XLogP of 2.90, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[[(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate is sourced from PubChem (CID 91559011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).