[(2R,6R,7R,10S,12R,13R,14R)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate

C34H44O7 — CID 11731418

IUPAC[(2R,6R,7R,10S,12R,13R,14R)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@H]3OC(C)(C)O[C@@H]3C3=C(C)C(=O)C[C@@H]([C@@H](OCOC)[C@H]12)C3(C)C
InChIInChI=1S/C34H44O7/c1-20-24(35)18-23-29(38-19-37-8)28-21(2)25(39-26(36)15-14-22-12-10-9-11-13-22)16-17-34(28,7)31-30(27(20)32(23,3)4)40-33(5,6)41-31/h9-15,23,25,28-31H,2,16-19H2,1,3-8H3/b15-14+/t23-,25-,28-,29+,30+,31-,34+/m0/s1
InChIKeyJEFKZZPJCOUCMB-IKDDGQABSA-N
MW564.72 g/mol
LogP6.04
Rot. Bonds6

About [(2R,6R,7R,10S,12R,13R,14R)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate

[(2R,6R,7R,10S,12R,13R,14R)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate (PubChem CID 11731418) has the molecular formula C34H44O7 and a molecular weight of 564.72 g/mol. Its IUPAC name is [(2R,6R,7R,10S,12R,13R,14R)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R,6R,7R,10S,12R,13R,14R)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate
PubChem CID11731418
Molecular FormulaC34H44O7
Molecular Weight564.72 g/mol
Exact Mass564.31
IUPAC Name[(2R,6R,7R,10S,12R,13R,14R)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@H]3OC(C)(C)O[C@@H]3C3=C(C)C(=O)C[C@@H]([C@@H](OCOC)[C@H]12)C3(C)C
InChIInChI=1S/C34H44O7/c1-20-24(35)18-23-29(38-19-37-8)28-21(2)25(39-26(36)15-14-22-12-10-9-11-13-22)16-17-34(28,7)31-30(27(20)32(23,3)4)40-33(5,6)41-31/h9-15,23,25,28-31H,2,16-19H2,1,3-8H3/b15-14+/t23-,25-,28-,29+,30+,31-,34+/m0/s1
InChIKeyJEFKZZPJCOUCMB-IKDDGQABSA-N
XLogP6.04
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,6R,7R,10S,12R,13R,14R)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,6R,7R,10S,12R,13R,14R)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2R,6R,7R,10S,12R,13R,14R)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate (CID 11731418) is [(2R,6R,7R,10S,12R,13R,14R)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R,6R,7R,10S,12R,13R,14R)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2R,6R,7R,10S,12R,13R,14R)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate is C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@H]3OC(C)(C)O[C@@H]3C3=C(C)C(=O)C[C@@H]([C@@H](OCOC)[C@H]12)C3(C)C.
What is the InChIKey of [(2R,6R,7R,10S,12R,13R,14R)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is JEFKZZPJCOUCMB-IKDDGQABSA-N. The full InChI is InChI=1S/C34H44O7/c1-20-24(35)18-23-29(38-19-37-8)28-21(2)25(39-26(36)15-14-22-12-10-9-11-13-22)16-17-34(28,7)31-30(27(20)32(23,3)4)40-33(5,6)41-31/h9-15,23,25,28-31H,2,16-19H2,1,3-8H3/b15-14+/t23-,25-,28-,29+,30+,31-,34+/m0/s1.
What are the key properties of [(2R,6R,7R,10S,12R,13R,14R)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate?
[(2R,6R,7R,10S,12R,13R,14R)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 564.72 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R,7R,10S,12R,13R,14R)-13-(methoxymethoxy)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-10-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 11731418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).