(5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C34H38FNO7 — CID 123605518

IUPAC(5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCC1=CC23C(=O)C(C=C4COC(C)(C)OC4C2(O)C1OC(=O)c1c(-c2ccccc2F)noc1C)C1C(CC3C)C1(C)C
InChIInChI=1S/C34H38FNO7/c1-16-14-33-17(2)12-22-25(31(22,4)5)21(27(33)37)13-19-15-40-32(6,7)42-29(19)34(33,39)28(16)41-30(38)24-18(3)43-36-26(24)20-10-8-9-11-23(20)35/h8-11,13-14,17,21-22,25,28-29,39H,12,15H2,1-7H3
InChIKeyZCYWSILULWGZJT-UHFFFAOYSA-N
MW591.68 g/mol
LogP5.58
Rot. Bonds3

About (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

(5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 123605518) has the molecular formula C34H38FNO7 and a molecular weight of 591.68 g/mol. Its IUPAC name is (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID123605518
Molecular FormulaC34H38FNO7
Molecular Weight591.68 g/mol
Exact Mass591.26
IUPAC Name(5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCC1=CC23C(=O)C(C=C4COC(C)(C)OC4C2(O)C1OC(=O)c1c(-c2ccccc2F)noc1C)C1C(CC3C)C1(C)C
InChIInChI=1S/C34H38FNO7/c1-16-14-33-17(2)12-22-25(31(22,4)5)21(27(33)37)13-19-15-40-32(6,7)42-29(19)34(33,39)28(16)41-30(38)24-18(3)43-36-26(24)20-10-8-9-11-23(20)35/h8-11,13-14,17,21-22,25,28-29,39H,12,15H2,1-7H3
InChIKeyZCYWSILULWGZJT-UHFFFAOYSA-N
XLogP5.58
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 123605518) is (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is CC1=CC23C(=O)C(C=C4COC(C)(C)OC4C2(O)C1OC(=O)c1c(-c2ccccc2F)noc1C)C1C(CC3C)C1(C)C.
What is the InChIKey of (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is ZCYWSILULWGZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FNO7/c1-16-14-33-17(2)12-22-25(31(22,4)5)21(27(33)37)13-19-15-40-32(6,7)42-29(19)34(33,39)28(16)41-30(38)24-18(3)43-36-26(24)20-10-8-9-11-23(20)35/h8-11,13-14,17,21-22,25,28-29,39H,12,15H2,1-7H3.
What are the key properties of (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
(5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 591.68 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 3-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 123605518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).