[(1S,2R,5S,6R,7S,12R,14R)-5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] 3-methylbut-2-enoate

C20H24O6 — CID 163103660

IUPAC[(1S,2R,5S,6R,7S,12R,14R)-5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H]1CC(C)=C2C(=O)[C@@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]21
InChIInChI=1S/C20H24O6/c1-8(2)6-12(21)24-11-7-9(3)13-15(20(5)18(26-20)16(13)22)17-14(11)10(4)19(23)25-17/h6,10-11,14-15,17-18H,7H2,1-5H3/t10-,11-,14+,15-,17+,18-,20+/m0/s1
InChIKeyCFORTZTWTXKWFR-HUNROJQKSA-N
MW360.41 g/mol
LogP2.12
Rot. Bonds2

About [(1S,2R,5S,6R,7S,12R,14R)-5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] 3-methylbut-2-enoate

[(1S,2R,5S,6R,7S,12R,14R)-5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] 3-methylbut-2-enoate (PubChem CID 163103660) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is [(1S,2R,5S,6R,7S,12R,14R)-5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2R,5S,6R,7S,12R,14R)-5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] 3-methylbut-2-enoate
PubChem CID163103660
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name[(1S,2R,5S,6R,7S,12R,14R)-5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H]1CC(C)=C2C(=O)[C@@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]21
InChIInChI=1S/C20H24O6/c1-8(2)6-12(21)24-11-7-9(3)13-15(20(5)18(26-20)16(13)22)17-14(11)10(4)19(23)25-17/h6,10-11,14-15,17-18H,7H2,1-5H3/t10-,11-,14+,15-,17+,18-,20+/m0/s1
InChIKeyCFORTZTWTXKWFR-HUNROJQKSA-N
XLogP2.12
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,6R,7S,12R,14R)-5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6R,7S,12R,14R)-5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] 3-methylbut-2-enoate?
The IUPAC name of [(1S,2R,5S,6R,7S,12R,14R)-5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] 3-methylbut-2-enoate (CID 163103660) is [(1S,2R,5S,6R,7S,12R,14R)-5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1S,2R,5S,6R,7S,12R,14R)-5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(1S,2R,5S,6R,7S,12R,14R)-5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)O[C@H]1CC(C)=C2C(=O)[C@@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]21.
What is the InChIKey of [(1S,2R,5S,6R,7S,12R,14R)-5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] 3-methylbut-2-enoate?
The InChIKey is CFORTZTWTXKWFR-HUNROJQKSA-N. The full InChI is InChI=1S/C20H24O6/c1-8(2)6-12(21)24-11-7-9(3)13-15(20(5)18(26-20)16(13)22)17-14(11)10(4)19(23)25-17/h6,10-11,14-15,17-18H,7H2,1-5H3/t10-,11-,14+,15-,17+,18-,20+/m0/s1.
What are the key properties of [(1S,2R,5S,6R,7S,12R,14R)-5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] 3-methylbut-2-enoate?
[(1S,2R,5S,6R,7S,12R,14R)-5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] 3-methylbut-2-enoate has a molecular weight of 360.41 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6R,7S,12R,14R)-5,9,14-trimethyl-4,11-dioxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 163103660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).