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

C25H40O5Si — CID 71172194

IUPAC(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]cyclopentan-1-one
SMILESCC(C)(C)[Si](C)(C)[C@@]1(CO)C(=O)CCC1C1CCC2=CC3(CCC2=C1CO)OCCO3
InChIInChI=1S/C25H40O5Si/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/h14,19,21,26-27H,6-13,15-16H2,1-5H3/t19?,21?,25-/m1/s1
InChIKeyUFLYNPKSYIRAEN-BPOAOHNVSA-N
MW448.68 g/mol
LogP4.37
Rot. Bonds4

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

(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]cyclopentan-1-one (PubChem CID 71172194) has the molecular formula C25H40O5Si and a molecular weight of 448.68 g/mol. Its IUPAC name is (2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]cyclopentan-1-one.

Molecular Properties

Compound Name(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]cyclopentan-1-one
PubChem CID71172194
Molecular FormulaC25H40O5Si
Molecular Weight448.68 g/mol
Exact Mass448.26
IUPAC Name(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]cyclopentan-1-one
SMILESCC(C)(C)[Si](C)(C)[C@@]1(CO)C(=O)CCC1C1CCC2=CC3(CCC2=C1CO)OCCO3
InChIInChI=1S/C25H40O5Si/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/h14,19,21,26-27H,6-13,15-16H2,1-5H3/t19?,21?,25-/m1/s1
InChIKeyUFLYNPKSYIRAEN-BPOAOHNVSA-N
XLogP4.37
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.68
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]cyclopentan-1-one?
The IUPAC name of (2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]cyclopentan-1-one (CID 71172194) is (2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]cyclopentan-1-one.
What is the SMILES notation for (2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]cyclopentan-1-one?
The canonical SMILES for (2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]cyclopentan-1-one is CC(C)(C)[Si](C)(C)[C@@]1(CO)C(=O)CCC1C1CCC2=CC3(CCC2=C1CO)OCCO3.
What is the InChIKey of (2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]cyclopentan-1-one?
The InChIKey is UFLYNPKSYIRAEN-BPOAOHNVSA-N. The full InChI is InChI=1S/C25H40O5Si/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/h14,19,21,26-27H,6-13,15-16H2,1-5H3/t19?,21?,25-/m1/s1.
What are the key properties of (2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]cyclopentan-1-one?
(2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]cyclopentan-1-one has a molecular weight of 448.68 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[tert-butyl(dimethyl)silyl]-2-(hydroxymethyl)-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]cyclopentan-1-one is sourced from PubChem (CID 71172194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).