[(1R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] 3-methylbut-2-enoate

C27H36O7 — CID 10552404

IUPAC[(1R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] 3-methylbut-2-enoate
SMILESCC(=O)O[C@H]1C[C@@H]2O[C@]2(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/C27H36O7/c1-14(2)10-24(29)33-21-9-8-15(3)11-19-18(16(4)25(30)32-19)12-20-26(21,6)22(31-17(5)28)13-23-27(20,7)34-23/h10-11,19-23H,8-9,12-13H2,1-7H3/b15-11-/t19-,20+,21-,22-,23-,26-,27+/m0/s1
InChIKeyUYKZHWUYJJYTLX-UGQWMWMHSA-N
MW472.58 g/mol
LogP4.35
Rot. Bonds3

About [(1R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] 3-methylbut-2-enoate

[(1R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] 3-methylbut-2-enoate (PubChem CID 10552404) has the molecular formula C27H36O7 and a molecular weight of 472.58 g/mol. Its IUPAC name is [(1R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] 3-methylbut-2-enoate
PubChem CID10552404
Molecular FormulaC27H36O7
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Name[(1R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] 3-methylbut-2-enoate
SMILESCC(=O)O[C@H]1C[C@@H]2O[C@]2(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/C27H36O7/c1-14(2)10-24(29)33-21-9-8-15(3)11-19-18(16(4)25(30)32-19)12-20-26(21,6)22(31-17(5)28)13-23-27(20,7)34-23/h10-11,19-23H,8-9,12-13H2,1-7H3/b15-11-/t19-,20+,21-,22-,23-,26-,27+/m0/s1
InChIKeyUYKZHWUYJJYTLX-UGQWMWMHSA-N
XLogP4.35
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Analyze [(1R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] 3-methylbut-2-enoate?
The IUPAC name of [(1R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] 3-methylbut-2-enoate (CID 10552404) is [(1R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(1R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] 3-methylbut-2-enoate is CC(=O)O[C@H]1C[C@@H]2O[C@]2(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 [(1R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] 3-methylbut-2-enoate?
The InChIKey is UYKZHWUYJJYTLX-UGQWMWMHSA-N. The full InChI is InChI=1S/C27H36O7/c1-14(2)10-24(29)33-21-9-8-15(3)11-19-18(16(4)25(30)32-19)12-20-26(21,6)22(31-17(5)28)13-23-27(20,7)34-23/h10-11,19-23H,8-9,12-13H2,1-7H3/b15-11-/t19-,20+,21-,22-,23-,26-,27+/m0/s1.
What are the key properties of [(1R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] 3-methylbut-2-enoate?
[(1R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] 3-methylbut-2-enoate has a molecular weight of 472.58 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-12-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 10552404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).