[(2R,6R,7R,10S,12R,13R,14R)-13-acetyloxy-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

C34H42O7 — CID 11766910

IUPAC[(2R,6R,7R,10S,12R,13R,14R)-13-acetyloxy-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](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C34H42O7/c1-19-24(36)18-23-29(38-21(3)35)28-20(2)25(39-26(37)15-14-22-12-10-9-11-13-22)16-17-34(28,8)31-30(27(19)32(23,4)5)40-33(6,7)41-31/h9-15,23,25,28-31H,2,16-18H2,1,3-8H3/b15-14+/t23-,25-,28-,29+,30+,31-,34+/m0/s1
InChIKeyBDZWFXWYHMMQSS-IKDDGQABSA-N
MW562.70 g/mol
LogP5.98
Rot. Bonds4

About [(2R,6R,7R,10S,12R,13R,14R)-13-acetyloxy-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-acetyloxy-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 11766910) has the molecular formula C34H42O7 and a molecular weight of 562.70 g/mol. Its IUPAC name is [(2R,6R,7R,10S,12R,13R,14R)-13-acetyloxy-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-acetyloxy-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 CID11766910
Molecular FormulaC34H42O7
Molecular Weight562.70 g/mol
Exact Mass562.29
IUPAC Name[(2R,6R,7R,10S,12R,13R,14R)-13-acetyloxy-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](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C34H42O7/c1-19-24(36)18-23-29(38-21(3)35)28-20(2)25(39-26(37)15-14-22-12-10-9-11-13-22)16-17-34(28,8)31-30(27(19)32(23,4)5)40-33(6,7)41-31/h9-15,23,25,28-31H,2,16-18H2,1,3-8H3/b15-14+/t23-,25-,28-,29+,30+,31-,34+/m0/s1
InChIKeyBDZWFXWYHMMQSS-IKDDGQABSA-N
XLogP5.98
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.70
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,6R,7R,10S,12R,13R,14R)-13-acetyloxy-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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Related Compounds

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Taxezopidine G
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Taxinine B
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Taxinine NN-7
CID 10698187
o-Cinnamoyltaxicin-i triacetate
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[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
CID 10696094
[(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 10747517
[(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
CID 11060407
[(1R,2R,3R,5S,7S,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
CID 11800545
[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 15378568
Cuspidatin C
CID 5459164

Frequently Asked Questions

What is the IUPAC name of [(2R,6R,7R,10S,12R,13R,14R)-13-acetyloxy-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-acetyloxy-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 11766910) is [(2R,6R,7R,10S,12R,13R,14R)-13-acetyloxy-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-acetyloxy-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-acetyloxy-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](OC(C)=O)[C@H]12)C3(C)C.
What is the InChIKey of [(2R,6R,7R,10S,12R,13R,14R)-13-acetyloxy-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 BDZWFXWYHMMQSS-IKDDGQABSA-N. The full InChI is InChI=1S/C34H42O7/c1-19-24(36)18-23-29(38-21(3)35)28-20(2)25(39-26(37)15-14-22-12-10-9-11-13-22)16-17-34(28,8)31-30(27(19)32(23,4)5)40-33(6,7)41-31/h9-15,23,25,28-31H,2,16-18H2,1,3-8H3/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-acetyloxy-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-acetyloxy-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 562.70 g/mol, XLogP of 5.98, 4 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-acetyloxy-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 11766910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).