ethyl 5-[(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate

C26H44O5Si — CID 54378024

IUPACethyl 5-[(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
SMILESCCOC(=O)CCC=CC1=CC2C[C@@H](OC3CCCCO3)[C@H](O[Si](C)(C)C(C)(C)C)C2C1
InChIInChI=1S/C26H44O5Si/c1-7-28-23(27)13-9-8-12-19-16-20-18-22(30-24-14-10-11-15-29-24)25(21(20)17-19)31-32(5,6)26(2,3)4/h8,12,16,20-22,24-25H,7,9-11,13-15,17-18H2,1-6H3/t20?,21?,22-,24?,25-/m1/s1
InChIKeyUXYCMKPBYQPEDJ-QYHKWRKPSA-N
MW464.72 g/mol
LogP6.15
Rot. Bonds9

About ethyl 5-[(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate

ethyl 5-[(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate (PubChem CID 54378024) has the molecular formula C26H44O5Si and a molecular weight of 464.72 g/mol. Its IUPAC name is ethyl 5-[(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 5-[(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
PubChem CID54378024
Molecular FormulaC26H44O5Si
Molecular Weight464.72 g/mol
Exact Mass464.30
IUPAC Nameethyl 5-[(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
SMILESCCOC(=O)CCC=CC1=CC2C[C@@H](OC3CCCCO3)[C@H](O[Si](C)(C)C(C)(C)C)C2C1
InChIInChI=1S/C26H44O5Si/c1-7-28-23(27)13-9-8-12-19-16-20-18-22(30-24-14-10-11-15-29-24)25(21(20)17-19)31-32(5,6)26(2,3)4/h8,12,16,20-22,24-25H,7,9-11,13-15,17-18H2,1-6H3/t20?,21?,22-,24?,25-/m1/s1
InChIKeyUXYCMKPBYQPEDJ-QYHKWRKPSA-N
XLogP6.15
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-[(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate?
The IUPAC name of ethyl 5-[(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate (CID 54378024) is ethyl 5-[(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate.
What is the SMILES notation for ethyl 5-[(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate?
The canonical SMILES for ethyl 5-[(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate is CCOC(=O)CCC=CC1=CC2C[C@@H](OC3CCCCO3)[C@H](O[Si](C)(C)C(C)(C)C)C2C1.
What is the InChIKey of ethyl 5-[(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate?
The InChIKey is UXYCMKPBYQPEDJ-QYHKWRKPSA-N. The full InChI is InChI=1S/C26H44O5Si/c1-7-28-23(27)13-9-8-12-19-16-20-18-22(30-24-14-10-11-15-29-24)25(21(20)17-19)31-32(5,6)26(2,3)4/h8,12,16,20-22,24-25H,7,9-11,13-15,17-18H2,1-6H3/t20?,21?,22-,24?,25-/m1/s1.
What are the key properties of ethyl 5-[(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate?
ethyl 5-[(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate has a molecular weight of 464.72 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate is sourced from PubChem (CID 54378024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).