[(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] 3-methylbut-2-enoate

C27H36O6 — CID 10527796

IUPAC[(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] 3-methylbut-2-enoate
SMILESCC(=O)O[C@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3/C=C(/C)CC[C@H](OC(=O)C=C(C)C)[C@@]12C
InChIInChI=1S/C27H36O6/c1-15(2)12-25(29)33-24-10-8-16(3)13-22-20(18(5)26(30)32-22)14-21-17(4)9-11-23(27(21,24)7)31-19(6)28/h9,12-13,21-24H,8,10-11,14H2,1-7H3/b16-13-/t21-,22-,23-,24-,27+/m0/s1
InChIKeyPMDGLGKJUXVHAB-GRNWIHRISA-N
MW456.58 g/mol
LogP5.14
Rot. Bonds3

About [(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] 3-methylbut-2-enoate

[(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] 3-methylbut-2-enoate (PubChem CID 10527796) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is [(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] 3-methylbut-2-enoate
PubChem CID10527796
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name[(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] 3-methylbut-2-enoate
SMILESCC(=O)O[C@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3/C=C(/C)CC[C@H](OC(=O)C=C(C)C)[C@@]12C
InChIInChI=1S/C27H36O6/c1-15(2)12-25(29)33-24-10-8-16(3)13-22-20(18(5)26(30)32-22)14-21-17(4)9-11-23(27(21,24)7)31-19(6)28/h9,12-13,21-24H,8,10-11,14H2,1-7H3/b16-13-/t21-,22-,23-,24-,27+/m0/s1
InChIKeyPMDGLGKJUXVHAB-GRNWIHRISA-N
XLogP5.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] 3-methylbut-2-enoate?
The IUPAC name of [(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] 3-methylbut-2-enoate (CID 10527796) is [(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] 3-methylbut-2-enoate is CC(=O)O[C@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3/C=C(/C)CC[C@H](OC(=O)C=C(C)C)[C@@]12C.
What is the InChIKey of [(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] 3-methylbut-2-enoate?
The InChIKey is PMDGLGKJUXVHAB-GRNWIHRISA-N. The full InChI is InChI=1S/C27H36O6/c1-15(2)12-25(29)33-24-10-8-16(3)13-22-20(18(5)26(30)32-22)14-21-17(4)9-11-23(27(21,24)7)31-19(6)28/h9,12-13,21-24H,8,10-11,14H2,1-7H3/b16-13-/t21-,22-,23-,24-,27+/m0/s1.
What are the key properties of [(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] 3-methylbut-2-enoate?
[(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] 3-methylbut-2-enoate has a molecular weight of 456.58 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,8Z,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 10527796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).