[3,4-bis(2-hydroxypropanoyloxy)-8-tricyclo[5.2.1.02,6]decanyl] 2-hydroxypropanoate

C19H28O9 — CID 59660463

IUPAC[3,4-bis(2-hydroxypropanoyloxy)-8-tricyclo[5.2.1.02,6]decanyl] 2-hydroxypropanoate
SMILESCC(O)C(=O)OC1CC2CC1C1CC(OC(=O)C(C)O)C(OC(=O)C(C)O)C21
InChIInChI=1S/C19H28O9/c1-7(20)17(23)26-13-5-10-4-11(13)12-6-14(27-18(24)8(2)21)16(15(10)12)28-19(25)9(3)22/h7-16,20-22H,4-6H2,1-3H3
InChIKeyJDRIYCPNTMWSEL-UHFFFAOYSA-N
MW400.42 g/mol
LogP-0.46
Rot. Bonds6

About [3,4-bis(2-hydroxypropanoyloxy)-8-tricyclo[5.2.1.02,6]decanyl] 2-hydroxypropanoate

[3,4-bis(2-hydroxypropanoyloxy)-8-tricyclo[5.2.1.02,6]decanyl] 2-hydroxypropanoate (PubChem CID 59660463) has the molecular formula C19H28O9 and a molecular weight of 400.42 g/mol. Its IUPAC name is [3,4-bis(2-hydroxypropanoyloxy)-8-tricyclo[5.2.1.02,6]decanyl] 2-hydroxypropanoate.

Molecular Properties

Compound Name[3,4-bis(2-hydroxypropanoyloxy)-8-tricyclo[5.2.1.02,6]decanyl] 2-hydroxypropanoate
PubChem CID59660463
Molecular FormulaC19H28O9
Molecular Weight400.42 g/mol
Exact Mass400.17
IUPAC Name[3,4-bis(2-hydroxypropanoyloxy)-8-tricyclo[5.2.1.02,6]decanyl] 2-hydroxypropanoate
SMILESCC(O)C(=O)OC1CC2CC1C1CC(OC(=O)C(C)O)C(OC(=O)C(C)O)C21
InChIInChI=1S/C19H28O9/c1-7(20)17(23)26-13-5-10-4-11(13)12-6-14(27-18(24)8(2)21)16(15(10)12)28-19(25)9(3)22/h7-16,20-22H,4-6H2,1-3H3
InChIKeyJDRIYCPNTMWSEL-UHFFFAOYSA-N
XLogP-0.46
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(5-Hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2-fluoro-2-hydroxypropanoate
CID 58391836
8-Acetoxytricyclo[5,2,1,0 2,6]dec-3-yl propionate
CID 132992944
8-Acetoxytricyclo[5,2,1,0 2,6]dec-3-yl butyrate
CID 132993133
[(1S,3S,4S,5R,6R,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate
CID 56653849
(4-Hydroxy-3-tricyclo[5.2.1.02,6]decanyl) acetate
CID 262670
(9-Hydroxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate
CID 21344451
4-O-[8-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-4-tricyclo[5.2.1.02,6]decanyl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate
CID 23599943
[2-Oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl] 2-hydroxyacetate
CID 58105947
(4-Hydroxy-9-propanoyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate
CID 58613070
(4,5-Dihydroxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylbutanoate
CID 58927089
1-(8-Tricyclo[5.2.1.02,6]decanyloxy)ethyl 2-hydroxypropanoate
CID 58944344
1-[[3,4-Bis[1-(2-hydroxypropanoyloxy)ethoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxy]ethyl 2-hydroxypropanoate
CID 58944362

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(2-hydroxypropanoyloxy)-8-tricyclo[5.2.1.02,6]decanyl] 2-hydroxypropanoate?
The IUPAC name of [3,4-bis(2-hydroxypropanoyloxy)-8-tricyclo[5.2.1.02,6]decanyl] 2-hydroxypropanoate (CID 59660463) is [3,4-bis(2-hydroxypropanoyloxy)-8-tricyclo[5.2.1.02,6]decanyl] 2-hydroxypropanoate.
What is the SMILES notation for [3,4-bis(2-hydroxypropanoyloxy)-8-tricyclo[5.2.1.02,6]decanyl] 2-hydroxypropanoate?
The canonical SMILES for [3,4-bis(2-hydroxypropanoyloxy)-8-tricyclo[5.2.1.02,6]decanyl] 2-hydroxypropanoate is CC(O)C(=O)OC1CC2CC1C1CC(OC(=O)C(C)O)C(OC(=O)C(C)O)C21.
What is the InChIKey of [3,4-bis(2-hydroxypropanoyloxy)-8-tricyclo[5.2.1.02,6]decanyl] 2-hydroxypropanoate?
The InChIKey is JDRIYCPNTMWSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O9/c1-7(20)17(23)26-13-5-10-4-11(13)12-6-14(27-18(24)8(2)21)16(15(10)12)28-19(25)9(3)22/h7-16,20-22H,4-6H2,1-3H3.
What are the key properties of [3,4-bis(2-hydroxypropanoyloxy)-8-tricyclo[5.2.1.02,6]decanyl] 2-hydroxypropanoate?
[3,4-bis(2-hydroxypropanoyloxy)-8-tricyclo[5.2.1.02,6]decanyl] 2-hydroxypropanoate has a molecular weight of 400.42 g/mol, XLogP of -0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(2-hydroxypropanoyloxy)-8-tricyclo[5.2.1.02,6]decanyl] 2-hydroxypropanoate is sourced from PubChem (CID 59660463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).