(8-acetyloxy-3-hydroxy-4,9,13-trimethyl-16-methylidene-5-oxatetracyclo[8.5.2.04,6.013,17]heptadecan-14-yl) propanoate

C25H38O6 — CID 163094390

IUPAC(8-acetyloxy-3-hydroxy-4,9,13-trimethyl-16-methylidene-5-oxatetracyclo[8.5.2.04,6.013,17]heptadecan-14-yl) propanoate
SMILESC=C1C2CC(OC(=O)CC)C3(C)CCC(C(C)C(OC(C)=O)CC4OC4(C)C(O)C2)C13
InChIInChI=1S/C25H38O6/c1-7-22(28)30-20-11-16-10-19(27)25(6)21(31-25)12-18(29-15(4)26)14(3)17-8-9-24(20,5)23(17)13(16)2/h14,16-21,23,27H,2,7-12H2,1,3-6H3
InChIKeyUBGDJRVUVJERAK-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.80
Rot. Bonds3

About (8-acetyloxy-3-hydroxy-4,9,13-trimethyl-16-methylidene-5-oxatetracyclo[8.5.2.04,6.013,17]heptadecan-14-yl) propanoate

(8-acetyloxy-3-hydroxy-4,9,13-trimethyl-16-methylidene-5-oxatetracyclo[8.5.2.04,6.013,17]heptadecan-14-yl) propanoate (PubChem CID 163094390) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is (8-acetyloxy-3-hydroxy-4,9,13-trimethyl-16-methylidene-5-oxatetracyclo[8.5.2.04,6.013,17]heptadecan-14-yl) propanoate.

Molecular Properties

Compound Name(8-acetyloxy-3-hydroxy-4,9,13-trimethyl-16-methylidene-5-oxatetracyclo[8.5.2.04,6.013,17]heptadecan-14-yl) propanoate
PubChem CID163094390
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name(8-acetyloxy-3-hydroxy-4,9,13-trimethyl-16-methylidene-5-oxatetracyclo[8.5.2.04,6.013,17]heptadecan-14-yl) propanoate
SMILESC=C1C2CC(OC(=O)CC)C3(C)CCC(C(C)C(OC(C)=O)CC4OC4(C)C(O)C2)C13
InChIInChI=1S/C25H38O6/c1-7-22(28)30-20-11-16-10-19(27)25(6)21(31-25)12-18(29-15(4)26)14(3)17-8-9-24(20,5)23(17)13(16)2/h14,16-21,23,27H,2,7-12H2,1,3-6H3
InChIKeyUBGDJRVUVJERAK-UHFFFAOYSA-N
XLogP3.80
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(7,11-diacetyloxy-2,6,12-trimethyl-16-methylidene-3-tricyclo[7.5.2.012,15]hexadec-5-enyl) acetate
CID 162855722
(3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate
CID 14108801
[(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate
CID 44584558
(1R,2R,5S,6S,9R,10S,12S,14S)-10-hydroxy-5,9,14-trimethyl-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 162931842
[(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate
CID 162961729
[(1R,2R,3S,4R,5S,7S,8S,9R,12Z,14S,17R)-7,9-diacetyloxy-2-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] propanoate
CID 163041568
[(3aR,5S,5aS,6S,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
CID 162975950
[(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate
CID 124851501
[(1S,2S,3R,5R,8S,9Z,13S,14R,15S,17S,19R)-11,15-diacetyloxy-2-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-13-yl] propanoate
CID 177430053
5-[[15-(2-acetyloxypropan-2-yl)-6,11-dihydroxy-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 162971263
5-[[11-acetyloxy-6-hydroxy-15-(2-hydroxypropan-2-yl)-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 163013061
[(2R,3R,4R)-2-ethyl-6-hydroxy-3-methyloxan-4-yl] acetate
CID 134194797

Frequently Asked Questions

What is the IUPAC name of (8-acetyloxy-3-hydroxy-4,9,13-trimethyl-16-methylidene-5-oxatetracyclo[8.5.2.04,6.013,17]heptadecan-14-yl) propanoate?
The IUPAC name of (8-acetyloxy-3-hydroxy-4,9,13-trimethyl-16-methylidene-5-oxatetracyclo[8.5.2.04,6.013,17]heptadecan-14-yl) propanoate (CID 163094390) is (8-acetyloxy-3-hydroxy-4,9,13-trimethyl-16-methylidene-5-oxatetracyclo[8.5.2.04,6.013,17]heptadecan-14-yl) propanoate.
What is the SMILES notation for (8-acetyloxy-3-hydroxy-4,9,13-trimethyl-16-methylidene-5-oxatetracyclo[8.5.2.04,6.013,17]heptadecan-14-yl) propanoate?
The canonical SMILES for (8-acetyloxy-3-hydroxy-4,9,13-trimethyl-16-methylidene-5-oxatetracyclo[8.5.2.04,6.013,17]heptadecan-14-yl) propanoate is C=C1C2CC(OC(=O)CC)C3(C)CCC(C(C)C(OC(C)=O)CC4OC4(C)C(O)C2)C13.
What is the InChIKey of (8-acetyloxy-3-hydroxy-4,9,13-trimethyl-16-methylidene-5-oxatetracyclo[8.5.2.04,6.013,17]heptadecan-14-yl) propanoate?
The InChIKey is UBGDJRVUVJERAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O6/c1-7-22(28)30-20-11-16-10-19(27)25(6)21(31-25)12-18(29-15(4)26)14(3)17-8-9-24(20,5)23(17)13(16)2/h14,16-21,23,27H,2,7-12H2,1,3-6H3.
What are the key properties of (8-acetyloxy-3-hydroxy-4,9,13-trimethyl-16-methylidene-5-oxatetracyclo[8.5.2.04,6.013,17]heptadecan-14-yl) propanoate?
(8-acetyloxy-3-hydroxy-4,9,13-trimethyl-16-methylidene-5-oxatetracyclo[8.5.2.04,6.013,17]heptadecan-14-yl) propanoate has a molecular weight of 434.57 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyloxy-3-hydroxy-4,9,13-trimethyl-16-methylidene-5-oxatetracyclo[8.5.2.04,6.013,17]heptadecan-14-yl) propanoate is sourced from PubChem (CID 163094390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).