[(1R,2S,3E,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate

C35H40O10 — CID 10897412

IUPAC[(1R,2S,3E,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)C(=O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C35H40O10/c1-19-26(42-20(2)36)16-25-28(43-21(3)37)15-24-18-35(7,33(41)32(40)31(19)34(25,5)6)29(44-22(4)38)17-27(24)45-30(39)14-13-23-11-9-8-10-12-23/h8-15,25-29H,16-18H2,1-7H3/b14-13+,24-15+/t25-,26-,27-,28-,29-,35-/m0/s1
InChIKeyYVSSEWCMPIXNDO-JSYNTOBLSA-N
MW620.70 g/mol
LogP4.65
Rot. Bonds6

About [(1R,2S,3E,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate

[(1R,2S,3E,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate (PubChem CID 10897412) has the molecular formula C35H40O10 and a molecular weight of 620.70 g/mol. Its IUPAC name is [(1R,2S,3E,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,3E,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate
PubChem CID10897412
Molecular FormulaC35H40O10
Molecular Weight620.70 g/mol
Exact Mass620.26
IUPAC Name[(1R,2S,3E,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)C(=O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C35H40O10/c1-19-26(42-20(2)36)16-25-28(43-21(3)37)15-24-18-35(7,33(41)32(40)31(19)34(25,5)6)29(44-22(4)38)17-27(24)45-30(39)14-13-23-11-9-8-10-12-23/h8-15,25-29H,16-18H2,1-7H3/b14-13+,24-15+/t25-,26-,27-,28-,29-,35-/m0/s1
InChIKeyYVSSEWCMPIXNDO-JSYNTOBLSA-N
XLogP4.65
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.70
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,3E,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3E,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,2S,3E,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate (CID 10897412) is [(1R,2S,3E,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,2S,3E,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,2S,3E,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate is CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)C(=O)C(=C1C)C2(C)C)[C@@H](OC(C)=O)C[C@@H]3OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [(1R,2S,3E,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate?
The InChIKey is YVSSEWCMPIXNDO-JSYNTOBLSA-N. The full InChI is InChI=1S/C35H40O10/c1-19-26(42-20(2)36)16-25-28(43-21(3)37)15-24-18-35(7,33(41)32(40)31(19)34(25,5)6)29(44-22(4)38)17-27(24)45-30(39)14-13-23-11-9-8-10-12-23/h8-15,25-29H,16-18H2,1-7H3/b14-13+,24-15+/t25-,26-,27-,28-,29-,35-/m0/s1.
What are the key properties of [(1R,2S,3E,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate?
[(1R,2S,3E,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate has a molecular weight of 620.70 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3E,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 10897412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).