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

C26H42O5Si — CID 58952641

IUPAC(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(C)C(=O)CCC1C1CCC2=CC3(CCC2=C1CO)OCCO3
InChIInChI=1S/C26H42O5Si/c1-24(2,3)32(5,6)31-17-25(4)22(9-10-23(25)28)20-8-7-18-15-26(29-13-14-30-26)12-11-19(18)21(20)16-27/h15,20,22,27H,7-14,16-17H2,1-6H3/t20?,22?,25-/m0/s1
InChIKeyDXHIYNVVUJXIFI-YNJPUODISA-N
MW462.70 g/mol
LogP5.16
Rot. Bonds5

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

(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one (PubChem CID 58952641) has the molecular formula C26H42O5Si and a molecular weight of 462.70 g/mol. Its IUPAC name is (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one.

Molecular Properties

Compound Name(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one
PubChem CID58952641
Molecular FormulaC26H42O5Si
Molecular Weight462.70 g/mol
Exact Mass462.28
IUPAC Name(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(C)C(=O)CCC1C1CCC2=CC3(CCC2=C1CO)OCCO3
InChIInChI=1S/C26H42O5Si/c1-24(2,3)32(5,6)31-17-25(4)22(9-10-23(25)28)20-8-7-18-15-26(29-13-14-30-26)12-11-19(18)21(20)16-27/h15,20,22,27H,7-14,16-17H2,1-6H3/t20?,22?,25-/m0/s1
InChIKeyDXHIYNVVUJXIFI-YNJPUODISA-N
XLogP5.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 55.16
H-Bond Donors ≤ 51
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 (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one?
The IUPAC name of (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one (CID 58952641) is (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one.
What is the SMILES notation for (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one?
The canonical SMILES for (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one is CC(C)(C)[Si](C)(C)OC[C@]1(C)C(=O)CCC1C1CCC2=CC3(CCC2=C1CO)OCCO3.
What is the InChIKey of (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one?
The InChIKey is DXHIYNVVUJXIFI-YNJPUODISA-N. The full InChI is InChI=1S/C26H42O5Si/c1-24(2,3)32(5,6)31-17-25(4)22(9-10-23(25)28)20-8-7-18-15-26(29-13-14-30-26)12-11-19(18)21(20)16-27/h15,20,22,27H,7-14,16-17H2,1-6H3/t20?,22?,25-/m0/s1.
What are the key properties of (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one?
(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one has a molecular weight of 462.70 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-yl]-2-methylcyclopentan-1-one is sourced from PubChem (CID 58952641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).