[(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl] (Z)-2-methylbut-2-enoate

C25H34O8 — CID 101260397

IUPAC[(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@@H](C[C@]3(C)O[C@@H]3CC[C@]3(C)O[C@@H]13)OC(=O)[C@]2(C)OC(=O)/C(C)=C\C
InChIInChI=1S/C25H34O8/c1-8-13(3)20(26)30-18-17-15(29-22(28)25(17,7)33-21(27)14(4)9-2)12-24(6)16(31-24)10-11-23(5)19(18)32-23/h8-9,15-19H,10-12H2,1-7H3/b13-8-,14-9-/t15-,16-,17+,18+,19+,23+,24+,25-/m1/s1
InChIKeyXYXAYBUVLPKFTC-FUJYRKGDSA-N
MW462.54 g/mol
LogP3.17
Rot. Bonds4

About [(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl] (Z)-2-methylbut-2-enoate

[(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl] (Z)-2-methylbut-2-enoate (PubChem CID 101260397) has the molecular formula C25H34O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is [(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID101260397
Molecular FormulaC25H34O8
Molecular Weight462.54 g/mol
Exact Mass462.23
IUPAC Name[(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@@H](C[C@]3(C)O[C@@H]3CC[C@]3(C)O[C@@H]13)OC(=O)[C@]2(C)OC(=O)/C(C)=C\C
InChIInChI=1S/C25H34O8/c1-8-13(3)20(26)30-18-17-15(29-22(28)25(17,7)33-21(27)14(4)9-2)12-24(6)16(31-24)10-11-23(5)19(18)32-23/h8-9,15-19H,10-12H2,1-7H3/b13-8-,14-9-/t15-,16-,17+,18+,19+,23+,24+,25-/m1/s1
InChIKeyXYXAYBUVLPKFTC-FUJYRKGDSA-N
XLogP3.17
TPSA103.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(3R,5R,8E,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (Z)-2-methylbut-2-enoate
CID 10388873
[(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (2S,3S)-2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate
CID 162872472
[(3S,3aR,4S,5aS,6S,9R,9aR,9bS)-4-acetyloxy-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl] 2-methylbut-2-enoate
CID 162856062
[(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate
CID 162905516
[(1S,2S,4R,7R,9S,11R,12R)-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] acetate
CID 91895397
[(1S,3S,5R,8E,10R,11S)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (Z)-2-methylbut-2-enoate
CID 162997824
[(1S,3S,5R,8Z,10R,11S)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (E)-2-methylbut-2-enoate
CID 163193333
[(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate
CID 154495912
[(1R,2R,4S,7S,9R,11R)-13-(acetyloxymethyl)-4,9-dimethyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadec-12-en-11-yl] 2-methylprop-2-enoate
CID 162942649
[(3S,3aR,4S,6S,6aS,9aS,9bS)-6-hydroxy-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 5281468
[(3S,3aR,4S,6R,7R,7aS)-3-acetyloxy-6-ethenyl-3,6-dimethyl-2-oxo-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 101297663
[(3S,3aR,4S,6S,6aS,9aS,9bS)-6-acetyloxy-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162923195

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl] (Z)-2-methylbut-2-enoate (CID 101260397) is [(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@@H](C[C@]3(C)O[C@@H]3CC[C@]3(C)O[C@@H]13)OC(=O)[C@]2(C)OC(=O)/C(C)=C\C.
What is the InChIKey of [(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is XYXAYBUVLPKFTC-FUJYRKGDSA-N. The full InChI is InChI=1S/C25H34O8/c1-8-13(3)20(26)30-18-17-15(29-22(28)25(17,7)33-21(27)14(4)9-2)12-24(6)16(31-24)10-11-23(5)19(18)32-23/h8-9,15-19H,10-12H2,1-7H3/b13-8-,14-9-/t15-,16-,17+,18+,19+,23+,24+,25-/m1/s1.
What are the key properties of [(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl] (Z)-2-methylbut-2-enoate?
[(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 462.54 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 101260397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).