[(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethyl] acetate

C24H42O5Si — CID 135047282

IUPAC[(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethyl] acetate
SMILESCC(=O)OC/C=C1/C[C@H]2C[C@@H](OC3CCCCO3)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C24H42O5Si/c1-17(25)26-12-10-18-13-19-15-22(29-23-9-7-8-11-27-23)21(20(19)14-18)16-28-30(5,6)24(2,3)4/h10,19-23H,7-9,11-16H2,1-6H3/b18-10-/t19-,20-,21+,22+,23?/m0/s1
InChIKeySOCNZRFNZCDHTA-OHSAPURHSA-N
MW438.68 g/mol
LogP5.46
Rot. Bonds7

About [(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethyl] acetate

[(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethyl] acetate (PubChem CID 135047282) has the molecular formula C24H42O5Si and a molecular weight of 438.68 g/mol. Its IUPAC name is [(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethyl] acetate
PubChem CID135047282
Molecular FormulaC24H42O5Si
Molecular Weight438.68 g/mol
Exact Mass438.28
IUPAC Name[(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethyl] acetate
SMILESCC(=O)OC/C=C1/C[C@H]2C[C@@H](OC3CCCCO3)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C24H42O5Si/c1-17(25)26-12-10-18-13-19-15-22(29-23-9-7-8-11-27-23)21(20(19)14-18)16-28-30(5,6)24(2,3)4/h10,19-23H,7-9,11-16H2,1-6H3/b18-10-/t19-,20-,21+,22+,23?/m0/s1
InChIKeySOCNZRFNZCDHTA-OHSAPURHSA-N
XLogP5.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.68
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethyl] acetate?
The IUPAC name of [(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethyl] acetate (CID 135047282) is [(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethyl] acetate.
What is the SMILES notation for [(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethyl] acetate?
The canonical SMILES for [(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethyl] acetate is CC(=O)OC/C=C1/C[C@H]2C[C@@H](OC3CCCCO3)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C1.
What is the InChIKey of [(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethyl] acetate?
The InChIKey is SOCNZRFNZCDHTA-OHSAPURHSA-N. The full InChI is InChI=1S/C24H42O5Si/c1-17(25)26-12-10-18-13-19-15-22(29-23-9-7-8-11-27-23)21(20(19)14-18)16-28-30(5,6)24(2,3)4/h10,19-23H,7-9,11-16H2,1-6H3/b18-10-/t19-,20-,21+,22+,23?/m0/s1.
What are the key properties of [(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethyl] acetate?
[(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethyl] acetate has a molecular weight of 438.68 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethyl] acetate is sourced from PubChem (CID 135047282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).