2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate

C24H42O5Si — CID 14854668

IUPAC2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
SMILESCC(=O)OCCC1=CC2CC(OC3CCCCO3)C(CO[Si](C)(C)C(C)(C)C)C2C1
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/h13,19-23H,7-12,14-16H2,1-6H3
InChIKeyZPEDAJQZTKBDPC-UHFFFAOYSA-N
MW438.68 g/mol
LogP5.46
Rot. Bonds8

About 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate

2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate (PubChem CID 14854668) has the molecular formula C24H42O5Si and a molecular weight of 438.68 g/mol. Its IUPAC name is 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
PubChem CID14854668
Molecular FormulaC24H42O5Si
Molecular Weight438.68 g/mol
Exact Mass438.28
IUPAC Name2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
SMILESCC(=O)OCCC1=CC2CC(OC3CCCCO3)C(CO[Si](C)(C)C(C)(C)C)C2C1
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/h13,19-23H,7-12,14-16H2,1-6H3
InChIKeyZPEDAJQZTKBDPC-UHFFFAOYSA-N
XLogP5.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
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'}

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Related Compounds

methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate
CID 70450056
2-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-[3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
CID 54182530
2-[2-[(5aR,6S,7R,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
CID 68752509
(4S,5R,6aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-methyl-5-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 22821529
[6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate
CID 70410567
(Z)-8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]oct-6-en-2-one
CID 70157877
[(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate
CID 18642491
[(2E,3aR,4S,5R,6aS)-2-(2-dimethoxyphosphorylethylidene)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methoxy-tert-butyl-dimethylsilane
CID 170518338
methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 24875831
(2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentan-1-one
CID 18605961
methyl 7-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 91340586
(Z)-9-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid
CID 59958215

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate?
The IUPAC name of 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate (CID 14854668) is 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate.
What is the SMILES notation for 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate?
The canonical SMILES for 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate is CC(=O)OCCC1=CC2CC(OC3CCCCO3)C(CO[Si](C)(C)C(C)(C)C)C2C1.
What is the InChIKey of 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate?
The InChIKey is ZPEDAJQZTKBDPC-UHFFFAOYSA-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/h13,19-23H,7-12,14-16H2,1-6H3.
What are the key properties of 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate?
2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate has a molecular weight of 438.68 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate is sourced from PubChem (CID 14854668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).