cis-(1S,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-ol

C26H44O5Si — CID 58952642

IUPACcis-(1S,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-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C)C(C2CCC3=CC4(CCC3=C2CO)OCCO4)CC[C@@H]1O
InChIInChI=1S/C26H44O5Si/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/h15,20,22-23,27-28H,7-14,16-17H2,1-6H3/t20?,22?,23-,25-/m0/s1
InChIKeyWUTZDIDJDURFDQ-NUXSIXSXSA-N
MW464.72 g/mol
LogP4.95
Rot. Bonds5

About cis-(1S,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-ol

cis-(1S,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-ol (PubChem CID 58952642) has the molecular formula C26H44O5Si and a molecular weight of 464.72 g/mol. Its IUPAC name is cis-(1S,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-ol.

Molecular Properties

Compound Namecis-(1S,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-ol
PubChem CID58952642
Molecular FormulaC26H44O5Si
Molecular Weight464.72 g/mol
Exact Mass464.30
IUPAC Namecis-(1S,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-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C)C(C2CCC3=CC4(CCC3=C2CO)OCCO4)CC[C@@H]1O
InChIInChI=1S/C26H44O5Si/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/h15,20,22-23,27-28H,7-14,16-17H2,1-6H3/t20?,22?,23-,25-/m0/s1
InChIKeyWUTZDIDJDURFDQ-NUXSIXSXSA-N
XLogP4.95
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.72
LogP ≤ 54.95
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 cis-(1S,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-ol?
The IUPAC name of cis-(1S,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-ol (CID 58952642) is cis-(1S,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-ol.
What is the SMILES notation for cis-(1S,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-ol?
The canonical SMILES for cis-(1S,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-ol is CC(C)(C)[Si](C)(C)OC[C@@]1(C)C(C2CCC3=CC4(CCC3=C2CO)OCCO4)CC[C@@H]1O.
What is the InChIKey of cis-(1S,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-ol?
The InChIKey is WUTZDIDJDURFDQ-NUXSIXSXSA-N. The full InChI is InChI=1S/C26H44O5Si/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/h15,20,22-23,27-28H,7-14,16-17H2,1-6H3/t20?,22?,23-,25-/m0/s1.
What are the key properties of cis-(1S,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-ol?
cis-(1S,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-ol has a molecular weight of 464.72 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,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-ol is sourced from PubChem (CID 58952642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).