ethyl (8R,11R,12R,13S,17R)-8,11,15,15-tetramethyl-5-oxo-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,3-diene-4-carboxylate

C25H36O5 — CID 11575273

IUPACethyl (8R,11R,12R,13S,17R)-8,11,15,15-tetramethyl-5-oxo-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,3-diene-4-carboxylate
SMILESCCOC(=O)C1=C2C=C3[C@H]4OC(C)(C)O[C@H]4[C@H](C(C)C)[C@@]3(C)CC[C@]2(C)CCC1=O
InChIInChI=1S/C25H36O5/c1-8-28-22(27)18-15-13-16-20-21(30-23(4,5)29-20)19(14(2)3)25(16,7)12-11-24(15,6)10-9-17(18)26/h13-14,19-21H,8-12H2,1-7H3/t19-,20+,21-,24-,25-/m0/s1
InChIKeyOIEJCESEZYPOGL-KOSDUOMESA-N
MW416.56 g/mol
LogP4.75
Rot. Bonds3

About ethyl (8R,11R,12R,13S,17R)-8,11,15,15-tetramethyl-5-oxo-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,3-diene-4-carboxylate

ethyl (8R,11R,12R,13S,17R)-8,11,15,15-tetramethyl-5-oxo-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,3-diene-4-carboxylate (PubChem CID 11575273) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is ethyl (8R,11R,12R,13S,17R)-8,11,15,15-tetramethyl-5-oxo-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,3-diene-4-carboxylate.

Molecular Properties

Compound Nameethyl (8R,11R,12R,13S,17R)-8,11,15,15-tetramethyl-5-oxo-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,3-diene-4-carboxylate
PubChem CID11575273
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Nameethyl (8R,11R,12R,13S,17R)-8,11,15,15-tetramethyl-5-oxo-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,3-diene-4-carboxylate
SMILESCCOC(=O)C1=C2C=C3[C@H]4OC(C)(C)O[C@H]4[C@H](C(C)C)[C@@]3(C)CC[C@]2(C)CCC1=O
InChIInChI=1S/C25H36O5/c1-8-28-22(27)18-15-13-16-20-21(30-23(4,5)29-20)19(14(2)3)25(16,7)12-11-24(15,6)10-9-17(18)26/h13-14,19-21H,8-12H2,1-7H3/t19-,20+,21-,24-,25-/m0/s1
InChIKeyOIEJCESEZYPOGL-KOSDUOMESA-N
XLogP4.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (8R,11R,12R,13S,17R)-8,11,15,15-tetramethyl-5-oxo-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,3-diene-4-carboxylate with MolForge

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Related Compounds

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ethyl (3aR,6S,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
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ethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate
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methyl (3aS,8aS,9S,9aR)-5-hydroxy-2,2,8a-trimethyl-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
CID 134879329
methyl (3aS,6R,8aS,9S,9aR)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
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Fygndvomsliige-sqjlccansa-
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ethyl (1R,4E,10E,12R,16S,17R)-1,4,8,14,14-pentamethyl-9-oxo-17-propan-2-yl-13,15-dioxatricyclo[9.6.0.012,16]heptadeca-4,10-diene-6-carboxylate
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ethyl (3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
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ethyl (E)-5-[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopent-4-enoate
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ethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl (8R,11R,12R,13S,17R)-8,11,15,15-tetramethyl-5-oxo-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,3-diene-4-carboxylate?
The IUPAC name of ethyl (8R,11R,12R,13S,17R)-8,11,15,15-tetramethyl-5-oxo-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,3-diene-4-carboxylate (CID 11575273) is ethyl (8R,11R,12R,13S,17R)-8,11,15,15-tetramethyl-5-oxo-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,3-diene-4-carboxylate.
What is the SMILES notation for ethyl (8R,11R,12R,13S,17R)-8,11,15,15-tetramethyl-5-oxo-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,3-diene-4-carboxylate?
The canonical SMILES for ethyl (8R,11R,12R,13S,17R)-8,11,15,15-tetramethyl-5-oxo-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,3-diene-4-carboxylate is CCOC(=O)C1=C2C=C3[C@H]4OC(C)(C)O[C@H]4[C@H](C(C)C)[C@@]3(C)CC[C@]2(C)CCC1=O.
What is the InChIKey of ethyl (8R,11R,12R,13S,17R)-8,11,15,15-tetramethyl-5-oxo-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,3-diene-4-carboxylate?
The InChIKey is OIEJCESEZYPOGL-KOSDUOMESA-N. The full InChI is InChI=1S/C25H36O5/c1-8-28-22(27)18-15-13-16-20-21(30-23(4,5)29-20)19(14(2)3)25(16,7)12-11-24(15,6)10-9-17(18)26/h13-14,19-21H,8-12H2,1-7H3/t19-,20+,21-,24-,25-/m0/s1.
What are the key properties of ethyl (8R,11R,12R,13S,17R)-8,11,15,15-tetramethyl-5-oxo-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,3-diene-4-carboxylate?
ethyl (8R,11R,12R,13S,17R)-8,11,15,15-tetramethyl-5-oxo-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,3-diene-4-carboxylate has a molecular weight of 416.56 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8R,11R,12R,13S,17R)-8,11,15,15-tetramethyl-5-oxo-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,3-diene-4-carboxylate is sourced from PubChem (CID 11575273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).