[(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate

C26H46O7Si — CID 18642491

IUPAC[(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](OC2CCCCO2)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1CCC1CCCC(=O)O1
InChIInChI=1S/C26H46O7Si/c1-18(27)31-22-16-23(33-25-12-7-8-15-29-25)21(17-30-34(5,6)26(2,3)4)20(22)14-13-19-10-9-11-24(28)32-19/h19-23,25H,7-17H2,1-6H3/t19?,20-,21-,22+,23-,25?/m0/s1
InChIKeySKKOADTYWGYRBD-JNRIUXOBSA-N
MW498.73 g/mol
LogP5.36
Rot. Bonds9

About [(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate

[(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate (PubChem CID 18642491) has the molecular formula C26H46O7Si and a molecular weight of 498.73 g/mol. Its IUPAC name is [(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate
PubChem CID18642491
Molecular FormulaC26H46O7Si
Molecular Weight498.73 g/mol
Exact Mass498.30
IUPAC Name[(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](OC2CCCCO2)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1CCC1CCCC(=O)O1
InChIInChI=1S/C26H46O7Si/c1-18(27)31-22-16-23(33-25-12-7-8-15-29-25)21(17-30-34(5,6)26(2,3)4)20(22)14-13-19-10-9-11-24(28)32-19/h19-23,25H,7-17H2,1-6H3/t19?,20-,21-,22+,23-,25?/m0/s1
InChIKeySKKOADTYWGYRBD-JNRIUXOBSA-N
XLogP5.36
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate with MolForge

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Related Compounds

[3-(2-tert-butylsilyloxypropan-2-yl)-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate
CID 173366023
methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 24875831
(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
4-[(1R,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]butan-1-ol
CID 14410088
2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl acetate
CID 14854668
methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate
CID 18632725
(2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-prop-2-enylcyclopentan-1-one
CID 18605961
(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
[(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
(Z)-9-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid
CID 59958215
methyl 7-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 91340586
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 22806362

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate?
The IUPAC name of [(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) is [(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate.
What is the SMILES notation for [(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate?
The canonical SMILES for [(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate is CC(=O)O[C@@H]1C[C@H](OC2CCCCO2)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1CCC1CCCC(=O)O1.
What is the InChIKey of [(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate?
The InChIKey is SKKOADTYWGYRBD-JNRIUXOBSA-N. The full InChI is InChI=1S/C26H46O7Si/c1-18(27)31-22-16-23(33-25-12-7-8-15-29-25)21(17-30-34(5,6)26(2,3)4)20(22)14-13-19-10-9-11-24(28)32-19/h19-23,25H,7-17H2,1-6H3/t19?,20-,21-,22+,23-,25?/m0/s1.
What are the key properties of [(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate?
[(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate has a molecular weight of 498.73 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(oxan-2-yloxy)-2-[2-(6-oxooxan-2-yl)ethyl]cyclopentyl] acetate is sourced from PubChem (CID 18642491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).