2'-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde

C25H38O5Si — CID 89338998

IUPAC2'-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)[C@@]1(CO)C(=O)CCC1C1CCC2=CC3(CCC2=C1C=O)OCCO3
InChIInChI=1S/C25H38O5Si/c1-23(2,3)31(4,5)25(16-27)21(8-9-22(25)28)19-7-6-17-14-24(29-12-13-30-24)11-10-18(17)20(19)15-26/h14-15,19,21,27H,6-13,16H2,1-5H3/t19?,21?,25-/m1/s1
InChIKeyHFRYMNKQYUBGPG-BPOAOHNVSA-N
MW446.66 g/mol
LogP4.58
Rot. Bonds4

About 2'-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde

2'-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde (PubChem CID 89338998) has the molecular formula C25H38O5Si and a molecular weight of 446.66 g/mol. Its IUPAC name is 2'-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde.

Molecular Properties

Compound Name2'-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde
PubChem CID89338998
Molecular FormulaC25H38O5Si
Molecular Weight446.66 g/mol
Exact Mass446.25
IUPAC Name2'-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)[C@@]1(CO)C(=O)CCC1C1CCC2=CC3(CCC2=C1C=O)OCCO3
InChIInChI=1S/C25H38O5Si/c1-23(2,3)31(4,5)25(16-27)21(8-9-22(25)28)19-7-6-17-14-24(29-12-13-30-24)11-10-18(17)20(19)15-26/h14-15,19,21,27H,6-13,16H2,1-5H3/t19?,21?,25-/m1/s1
InChIKeyHFRYMNKQYUBGPG-BPOAOHNVSA-N
XLogP4.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2'-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde?
The IUPAC name of 2'-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde (CID 89338998) is 2'-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde.
What is the SMILES notation for 2'-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde?
The canonical SMILES for 2'-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde is CC(C)(C)[Si](C)(C)[C@@]1(CO)C(=O)CCC1C1CCC2=CC3(CCC2=C1C=O)OCCO3.
What is the InChIKey of 2'-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde?
The InChIKey is HFRYMNKQYUBGPG-BPOAOHNVSA-N. The full InChI is InChI=1S/C25H38O5Si/c1-23(2,3)31(4,5)25(16-27)21(8-9-22(25)28)19-7-6-17-14-24(29-12-13-30-24)11-10-18(17)20(19)15-26/h14-15,19,21,27H,6-13,16H2,1-5H3/t19?,21?,25-/m1/s1.
What are the key properties of 2'-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde?
2'-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde has a molecular weight of 446.66 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde is sourced from PubChem (CID 89338998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).