[(1S,4S,5S,6R,13S,16R,18R)-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] 2,4,6-trimethylbenzoate

C33H42O6 — CID 173382057

IUPAC[(1S,4S,5S,6R,13S,16R,18R)-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] 2,4,6-trimethylbenzoate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)c1c(C)cc(C)cc1C)C1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C33H42O6/c1-16-10-17(2)24(18(3)11-16)29(35)38-27-19(4)14-32-20(5)12-23-25(30(23,6)7)22(26(32)34)13-21-15-37-31(8,9)39-28(21)33(27,32)36/h10-11,13-14,20,22-23,25,27-28,36H,12,15H2,1-9H3/t20-,22+,23-,25?,27+,28-,32+,33-/m1/s1
InChIKeyPRKGVTNDEFJXOE-HOQOFJSQSA-N
MW534.69 g/mol
LogP5.40
Rot. Bonds2

About [(1S,4S,5S,6R,13S,16R,18R)-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] 2,4,6-trimethylbenzoate

[(1S,4S,5S,6R,13S,16R,18R)-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] 2,4,6-trimethylbenzoate (PubChem CID 173382057) has the molecular formula C33H42O6 and a molecular weight of 534.69 g/mol. Its IUPAC name is [(1S,4S,5S,6R,13S,16R,18R)-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] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[(1S,4S,5S,6R,13S,16R,18R)-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] 2,4,6-trimethylbenzoate
PubChem CID173382057
Molecular FormulaC33H42O6
Molecular Weight534.69 g/mol
Exact Mass534.30
IUPAC Name[(1S,4S,5S,6R,13S,16R,18R)-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] 2,4,6-trimethylbenzoate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)c1c(C)cc(C)cc1C)C1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C33H42O6/c1-16-10-17(2)24(18(3)11-16)29(35)38-27-19(4)14-32-20(5)12-23-25(30(23,6)7)22(26(32)34)13-21-15-37-31(8,9)39-28(21)33(27,32)36/h10-11,13-14,20,22-23,25,27-28,36H,12,15H2,1-9H3/t20-,22+,23-,25?,27+,28-,32+,33-/m1/s1
InChIKeyPRKGVTNDEFJXOE-HOQOFJSQSA-N
XLogP5.40
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,4S,5S,6R,13S,16R,18R)-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] 2,4,6-trimethylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R,13S,16R,18R)-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] 2,4,6-trimethylbenzoate?
The IUPAC name of [(1S,4S,5S,6R,13S,16R,18R)-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] 2,4,6-trimethylbenzoate (CID 173382057) is [(1S,4S,5S,6R,13S,16R,18R)-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] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [(1S,4S,5S,6R,13S,16R,18R)-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] 2,4,6-trimethylbenzoate?
The canonical SMILES for [(1S,4S,5S,6R,13S,16R,18R)-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] 2,4,6-trimethylbenzoate is CC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)c1c(C)cc(C)cc1C)C1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of [(1S,4S,5S,6R,13S,16R,18R)-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] 2,4,6-trimethylbenzoate?
The InChIKey is PRKGVTNDEFJXOE-HOQOFJSQSA-N. The full InChI is InChI=1S/C33H42O6/c1-16-10-17(2)24(18(3)11-16)29(35)38-27-19(4)14-32-20(5)12-23-25(30(23,6)7)22(26(32)34)13-21-15-37-31(8,9)39-28(21)33(27,32)36/h10-11,13-14,20,22-23,25,27-28,36H,12,15H2,1-9H3/t20-,22+,23-,25?,27+,28-,32+,33-/m1/s1.
What are the key properties of [(1S,4S,5S,6R,13S,16R,18R)-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] 2,4,6-trimethylbenzoate?
[(1S,4S,5S,6R,13S,16R,18R)-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] 2,4,6-trimethylbenzoate has a molecular weight of 534.69 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R,13S,16R,18R)-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] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 173382057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).