methyl (E)-5-[(1S,2S,3aS,6aR)-4-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]pent-4-enoate

C25H42O4Si — CID 102182794

IUPACmethyl (E)-5-[(1S,2S,3aS,6aR)-4-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]pent-4-enoate
SMILESCOC(=O)CC/C=C/[C@@H]1C[C@@H]2C(=O)C=C[C@@H]2[C@H]1CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C25H42O4Si/c1-17(2)30(18(3)4,19(5)6)29-15-14-21-20(10-8-9-11-25(27)28-7)16-23-22(21)12-13-24(23)26/h8,10,12-13,17-23H,9,11,14-16H2,1-7H3/b10-8+/t20-,21+,22-,23+/m1/s1
InChIKeyICFFVISMNHCQNS-RSYTVSITSA-N
MW434.69 g/mol
LogP6.09
Rot. Bonds11

About methyl (E)-5-[(1S,2S,3aS,6aR)-4-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]pent-4-enoate

methyl (E)-5-[(1S,2S,3aS,6aR)-4-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]pent-4-enoate (PubChem CID 102182794) has the molecular formula C25H42O4Si and a molecular weight of 434.69 g/mol. Its IUPAC name is methyl (E)-5-[(1S,2S,3aS,6aR)-4-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(1S,2S,3aS,6aR)-4-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]pent-4-enoate
PubChem CID102182794
Molecular FormulaC25H42O4Si
Molecular Weight434.69 g/mol
Exact Mass434.29
IUPAC Namemethyl (E)-5-[(1S,2S,3aS,6aR)-4-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]pent-4-enoate
SMILESCOC(=O)CC/C=C/[C@@H]1C[C@@H]2C(=O)C=C[C@@H]2[C@H]1CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C25H42O4Si/c1-17(2)30(18(3)4,19(5)6)29-15-14-21-20(10-8-9-11-25(27)28-7)16-23-22(21)12-13-24(23)26/h8,10,12-13,17-23H,9,11,14-16H2,1-7H3/b10-8+/t20-,21+,22-,23+/m1/s1
InChIKeyICFFVISMNHCQNS-RSYTVSITSA-N
XLogP6.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.69
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-5-[(1S,2S,3aS,6aR)-4-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]pent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(1S,2S,3aS,6aR)-4-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]pent-4-enoate?
The IUPAC name of methyl (E)-5-[(1S,2S,3aS,6aR)-4-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]pent-4-enoate (CID 102182794) is methyl (E)-5-[(1S,2S,3aS,6aR)-4-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]pent-4-enoate.
What is the SMILES notation for methyl (E)-5-[(1S,2S,3aS,6aR)-4-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]pent-4-enoate?
The canonical SMILES for methyl (E)-5-[(1S,2S,3aS,6aR)-4-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]pent-4-enoate is COC(=O)CC/C=C/[C@@H]1C[C@@H]2C(=O)C=C[C@@H]2[C@H]1CCO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of methyl (E)-5-[(1S,2S,3aS,6aR)-4-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]pent-4-enoate?
The InChIKey is ICFFVISMNHCQNS-RSYTVSITSA-N. The full InChI is InChI=1S/C25H42O4Si/c1-17(2)30(18(3)4,19(5)6)29-15-14-21-20(10-8-9-11-25(27)28-7)16-23-22(21)12-13-24(23)26/h8,10,12-13,17-23H,9,11,14-16H2,1-7H3/b10-8+/t20-,21+,22-,23+/m1/s1.
What are the key properties of methyl (E)-5-[(1S,2S,3aS,6aR)-4-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]pent-4-enoate?
methyl (E)-5-[(1S,2S,3aS,6aR)-4-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]pent-4-enoate has a molecular weight of 434.69 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(1S,2S,3aS,6aR)-4-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]pent-4-enoate is sourced from PubChem (CID 102182794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).