(2E,5S,9R,10S,11Z,14S,16S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-diol

C23H32O5 — CID 58304940

IUPAC(2E,5S,9R,10S,11Z,14S,16S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-diol
SMILESCc1cc(C)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)/C=C\C[C@H](C)O[C@@H]2O
InChIInChI=1S/C23H32O5/c1-14-12-15(2)20-17(13-14)9-7-11-19-21(28-23(4,5)27-19)18(24)10-6-8-16(3)26-22(20)25/h6-7,9-10,12-13,16,18-19,21-22,24-25H,8,11H2,1-5H3/b9-7+,10-6-/t16-,18-,19-,21+,22-/m0/s1
InChIKeyMTTZSLNKMCSPOG-NWGOYUDNSA-N
MW388.50 g/mol
LogP3.94
Rot. Bonds

About (2E,5S,9R,10S,11Z,14S,16S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-diol

(2E,5S,9R,10S,11Z,14S,16S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-diol (PubChem CID 58304940) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is (2E,5S,9R,10S,11Z,14S,16S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-diol.

Molecular Properties

Compound Name(2E,5S,9R,10S,11Z,14S,16S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-diol
PubChem CID58304940
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name(2E,5S,9R,10S,11Z,14S,16S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-diol
SMILESCc1cc(C)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)/C=C\C[C@H](C)O[C@@H]2O
InChIInChI=1S/C23H32O5/c1-14-12-15(2)20-17(13-14)9-7-11-19-21(28-23(4,5)27-19)18(24)10-6-8-16(3)26-22(20)25/h6-7,9-10,12-13,16,18-19,21-22,24-25H,8,11H2,1-5H3/b9-7+,10-6-/t16-,18-,19-,21+,22-/m0/s1
InChIKeyMTTZSLNKMCSPOG-NWGOYUDNSA-N
XLogP3.94
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,5S,9R,10S,11Z,14S,16S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,5S,9R,10S,11Z,14S,16S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-diol?
The IUPAC name of (2E,5S,9R,10S,11Z,14S,16S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-diol (CID 58304940) is (2E,5S,9R,10S,11Z,14S,16S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-diol.
What is the SMILES notation for (2E,5S,9R,10S,11Z,14S,16S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-diol?
The canonical SMILES for (2E,5S,9R,10S,11Z,14S,16S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-diol is Cc1cc(C)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)/C=C\C[C@H](C)O[C@@H]2O.
What is the InChIKey of (2E,5S,9R,10S,11Z,14S,16S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-diol?
The InChIKey is MTTZSLNKMCSPOG-NWGOYUDNSA-N. The full InChI is InChI=1S/C23H32O5/c1-14-12-15(2)20-17(13-14)9-7-11-19-21(28-23(4,5)27-19)18(24)10-6-8-16(3)26-22(20)25/h6-7,9-10,12-13,16,18-19,21-22,24-25H,8,11H2,1-5H3/b9-7+,10-6-/t16-,18-,19-,21+,22-/m0/s1.
What are the key properties of (2E,5S,9R,10S,11Z,14S,16S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-diol?
(2E,5S,9R,10S,11Z,14S,16S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-diol has a molecular weight of 388.50 g/mol, XLogP of 3.94, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,9R,10S,11Z,14S,16S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-diol is sourced from PubChem (CID 58304940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).