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

C39H44O7 — CID 44566208

IUPAC[(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate
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(=O)c4ccccc4)[C@H]12)C3(C)C
InChIInChI=1S/C39H44O7/c1-23-28(40)22-27-33(44-36(42)26-16-12-9-13-17-26)32-24(2)29(43-30(41)19-18-25-14-10-8-11-15-25)20-21-39(32,7)35-34(31(23)37(27,3)4)45-38(5,6)46-35/h8-19,27,29,32-35H,2,20-22H2,1,3-7H3/b19-18+/t27-,29-,32-,33+,34+,35-,39+/m0/s1
InChIKeyDEDUNAWXFUOPCH-QBYLWLORSA-N
MW624.77 g/mol
LogP7.28
Rot. Bonds5

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

[(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate (PubChem CID 44566208) has the molecular formula C39H44O7 and a molecular weight of 624.77 g/mol. Its IUPAC name is [(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate.

Molecular Properties

Compound Name[(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate
PubChem CID44566208
Molecular FormulaC39H44O7
Molecular Weight624.77 g/mol
Exact Mass624.31
IUPAC Name[(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate
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(=O)c4ccccc4)[C@H]12)C3(C)C
InChIInChI=1S/C39H44O7/c1-23-28(40)22-27-33(44-36(42)26-16-12-9-13-17-26)32-24(2)29(43-30(41)19-18-25-14-10-8-11-15-25)20-21-39(32,7)35-34(31(23)37(27,3)4)45-38(5,6)46-35/h8-19,27,29,32-35H,2,20-22H2,1,3-7H3/b19-18+/t27-,29-,32-,33+,34+,35-,39+/m0/s1
InChIKeyDEDUNAWXFUOPCH-QBYLWLORSA-N
XLogP7.28
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.77
LogP ≤ 57.28
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)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate with MolForge

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Related Compounds

[(1S,2R,3S,5S,8S,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] 3-phenylprop-2-enoate
CID 162976157
(10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate
CID 163002649
[(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
[(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-triacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
CID 101049521
[2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-(3-phenylprop-2-enoyloxy)-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 75013033
(2,3,10-triacetyloxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-7-yl) 3-phenylprop-2-enoate
CID 85448809
[(1R,2S,3R,4R,7S,9R,10R,11R,14R)-2,3,10-triacetyloxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-7-yl] (E)-3-phenylprop-2-enoate
CID 100991635
(2,7,9,10-tetraacetyloxy-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 14466615
[(1S,2S,5S,8R,10R)-10-acetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-9,13-dioxo-5-[(E)-3-phenylprop-2-enoyl]oxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 10875969
[(1R,2R,3R,5S,7R,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] (Z)-3-phenylprop-2-enoate
CID 163035600
[(1S,2S,3R,5S,8R,9R,10R)-10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate
CID 163096930
(10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate
CID 78384679

Frequently Asked Questions

What is the IUPAC name of [(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate?
The IUPAC name of [(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate (CID 44566208) is [(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate.
What is the SMILES notation for [(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate?
The canonical SMILES for [(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate 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(=O)c4ccccc4)[C@H]12)C3(C)C.
What is the InChIKey of [(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate?
The InChIKey is DEDUNAWXFUOPCH-QBYLWLORSA-N. The full InChI is InChI=1S/C39H44O7/c1-23-28(40)22-27-33(44-36(42)26-16-12-9-13-17-26)32-24(2)29(43-30(41)19-18-25-14-10-8-11-15-25)20-21-39(32,7)35-34(31(23)37(27,3)4)45-38(5,6)46-35/h8-19,27,29,32-35H,2,20-22H2,1,3-7H3/b19-18+/t27-,29-,32-,33+,34+,35-,39+/m0/s1.
What are the key properties of [(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate?
[(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate has a molecular weight of 624.77 g/mol, XLogP of 7.28, 5 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)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate is sourced from PubChem (CID 44566208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).