trimethyl 1-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C29H42O9Si — CID 155931925

IUPACtrimethyl 1-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCOC(=O)C1OC2(CC/C(C)=C/[C@H](C)Cc3ccccc3)CCC(C(=O)OC)(O2)C1(O[Si](C)(C)C)C(=O)OC
InChIInChI=1S/C29H42O9Si/c1-20(18-21(2)19-22-12-10-9-11-13-22)14-15-27-16-17-28(37-27,25(31)34-4)29(26(32)35-5,38-39(6,7)8)23(36-27)24(30)33-3/h9-13,18,21,23H,14-17,19H2,1-8H3/b20-18+/t21-,23?,27?,28?,29?/m0/s1
InChIKeyWNLMPYBICOWIJF-AKTUQEJYSA-N
MW562.73 g/mol
LogP4.35
Rot. Bonds11

About trimethyl 1-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

trimethyl 1-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 155931925) has the molecular formula C29H42O9Si and a molecular weight of 562.73 g/mol. Its IUPAC name is trimethyl 1-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 1-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
PubChem CID155931925
Molecular FormulaC29H42O9Si
Molecular Weight562.73 g/mol
Exact Mass562.26
IUPAC Nametrimethyl 1-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESCOC(=O)C1OC2(CC/C(C)=C/[C@H](C)Cc3ccccc3)CCC(C(=O)OC)(O2)C1(O[Si](C)(C)C)C(=O)OC
InChIInChI=1S/C29H42O9Si/c1-20(18-21(2)19-22-12-10-9-11-13-22)14-15-27-16-17-28(37-27,25(31)34-4)29(26(32)35-5,38-39(6,7)8)23(36-27)24(30)33-3/h9-13,18,21,23H,14-17,19H2,1-8H3/b20-18+/t21-,23?,27?,28?,29?/m0/s1
InChIKeyWNLMPYBICOWIJF-AKTUQEJYSA-N
XLogP4.35
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.73
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl 1-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The IUPAC name of trimethyl 1-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 155931925) is trimethyl 1-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.
What is the SMILES notation for trimethyl 1-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The canonical SMILES for trimethyl 1-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is COC(=O)C1OC2(CC/C(C)=C/[C@H](C)Cc3ccccc3)CCC(C(=O)OC)(O2)C1(O[Si](C)(C)C)C(=O)OC.
What is the InChIKey of trimethyl 1-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The InChIKey is WNLMPYBICOWIJF-AKTUQEJYSA-N. The full InChI is InChI=1S/C29H42O9Si/c1-20(18-21(2)19-22-12-10-9-11-13-22)14-15-27-16-17-28(37-27,25(31)34-4)29(26(32)35-5,38-39(6,7)8)23(36-27)24(30)33-3/h9-13,18,21,23H,14-17,19H2,1-8H3/b20-18+/t21-,23?,27?,28?,29?/m0/s1.
What are the key properties of trimethyl 1-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
trimethyl 1-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 562.73 g/mol, XLogP of 4.35, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 1-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 155931925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).