(2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one

C27H36O5 — CID 58304439

IUPAC(2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
SMILESC=CCOc1cc(C)c2c(c1)/C=C/C[C@@H]1OC(C)(C)OC1[C@H](C)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C27H36O5/c1-8-14-29-22-15-19(4)24-21(16-22)10-9-11-23-25(32-27(6,7)31-23)18(3)13-12-17(2)20(5)30-26(24)28/h8-10,12-13,15-18,20,23,25H,1,11,14H2,2-7H3/b10-9+,13-12-/t17-,18-,20+,23+,25?/m1/s1
InChIKeyAXQNUALGUJIZPQ-TXTWARJXSA-N
MW440.58 g/mol
LogP5.87
Rot. Bonds3

About (2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one

(2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one (PubChem CID 58304439) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is (2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one.

Molecular Properties

Compound Name(2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
PubChem CID58304439
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name(2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
SMILESC=CCOc1cc(C)c2c(c1)/C=C/C[C@@H]1OC(C)(C)OC1[C@H](C)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C27H36O5/c1-8-14-29-22-15-19(4)24-21(16-22)10-9-11-23-25(32-27(6,7)31-23)18(3)13-12-17(2)20(5)30-26(24)28/h8-10,12-13,15-18,20,23,25H,1,11,14H2,2-7H3/b10-9+,13-12-/t17-,18-,20+,23+,25?/m1/s1
InChIKeyAXQNUALGUJIZPQ-TXTWARJXSA-N
XLogP5.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?
The IUPAC name of (2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one (CID 58304439) is (2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one.
What is the SMILES notation for (2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?
The canonical SMILES for (2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one is C=CCOc1cc(C)c2c(c1)/C=C/C[C@@H]1OC(C)(C)OC1[C@H](C)/C=C\[C@@H](C)[C@H](C)OC2=O.
What is the InChIKey of (2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?
The InChIKey is AXQNUALGUJIZPQ-TXTWARJXSA-N. The full InChI is InChI=1S/C27H36O5/c1-8-14-29-22-15-19(4)24-21(16-22)10-9-11-23-25(32-27(6,7)31-23)18(3)13-12-17(2)20(5)30-26(24)28/h8-10,12-13,15-18,20,23,25H,1,11,14H2,2-7H3/b10-9+,13-12-/t17-,18-,20+,23+,25?/m1/s1.
What are the key properties of (2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?
(2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one has a molecular weight of 440.58 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one is sourced from PubChem (CID 58304439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).