(11-ethyl-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate

C25H30O10 — CID 162997834

IUPAC(11-ethyl-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate
SMILESC=C(COC(C)=O)C(=O)OC1CC2(C)OC(=O)C(CC)C23CCC(C)(O)C=C2OC(=O)C(=C)C21O3
InChIInChI=1S/C25H30O10/c1-7-16-21(29)34-23(6)11-18(32-19(27)13(2)12-31-15(4)26)25-14(3)20(28)33-17(25)10-22(5,30)8-9-24(16,23)35-25/h10,16,18,30H,2-3,7-9,11-12H2,1,4-6H3
InChIKeyTXVVKFYKGUBRGZ-UHFFFAOYSA-N
MW490.51 g/mol
LogP1.80
Rot. Bonds5

About (11-ethyl-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate

(11-ethyl-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate (PubChem CID 162997834) has the molecular formula C25H30O10 and a molecular weight of 490.51 g/mol. Its IUPAC name is (11-ethyl-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate.

Molecular Properties

Compound Name(11-ethyl-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate
PubChem CID162997834
Molecular FormulaC25H30O10
Molecular Weight490.51 g/mol
Exact Mass490.18
IUPAC Name(11-ethyl-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate
SMILESC=C(COC(C)=O)C(=O)OC1CC2(C)OC(=O)C(CC)C23CCC(C)(O)C=C2OC(=O)C(=C)C21O3
InChIInChI=1S/C25H30O10/c1-7-16-21(29)34-23(6)11-18(32-19(27)13(2)12-31-15(4)26)25-14(3)20(28)33-17(25)10-22(5,30)8-9-24(16,23)35-25/h10,16,18,30H,2-3,7-9,11-12H2,1,4-6H3
InChIKeyTXVVKFYKGUBRGZ-UHFFFAOYSA-N
XLogP1.80
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (11-ethyl-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate with MolForge

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Related Compounds

[(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate
CID 163030970
[(1S,2E,8S,10R,11R)-6-(acetyloxymethyl)-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162903676
(1-methylcyclodecyl) 2-(acetyloxymethyl)prop-2-enoate
CID 58757971
[(1S,2E,8R,10S,11S)-8-acetyloxy-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate
CID 162903398
1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate
CID 58757973
[(1S,2E,8S,10R,11R)-10,11-dihydroxy-6-(hydroxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
CID 131884803
[(1S,2E,8R,10R,11S)-6-(ethoxymethyl)-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
CID 162895191
[(1S,2S,4R,7E,8R,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl] 2-(hydroxymethyl)prop-2-enoate
CID 38346727
[(1S,2E,8S,10R,11R)-8,10-diacetyloxy-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate
CID 163044262
[(1S,8S,10R,11R)-8,10-diacetyloxy-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate
CID 163044263
prop-2-enyl 2-(acetyloxymethyl)prop-2-enoate
CID 87121209
[10-hydroxy-11-methoxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162989038

Frequently Asked Questions

What is the IUPAC name of (11-ethyl-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate?
The IUPAC name of (11-ethyl-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate (CID 162997834) is (11-ethyl-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate.
What is the SMILES notation for (11-ethyl-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate?
The canonical SMILES for (11-ethyl-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate is C=C(COC(C)=O)C(=O)OC1CC2(C)OC(=O)C(CC)C23CCC(C)(O)C=C2OC(=O)C(=C)C21O3.
What is the InChIKey of (11-ethyl-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate?
The InChIKey is TXVVKFYKGUBRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O10/c1-7-16-21(29)34-23(6)11-18(32-19(27)13(2)12-31-15(4)26)25-14(3)20(28)33-17(25)10-22(5,30)8-9-24(16,23)35-25/h10,16,18,30H,2-3,7-9,11-12H2,1,4-6H3.
What are the key properties of (11-ethyl-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate?
(11-ethyl-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate has a molecular weight of 490.51 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (11-ethyl-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate is sourced from PubChem (CID 162997834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).