(6R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-ol

C15H28O3Si — CID 10946007

IUPAC(6R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC2=CCOC[C@H]2[C@@H](O)C1
InChIInChI=1S/C15H28O3Si/c1-15(2,3)19(4,5)18-12-8-11-6-7-17-10-13(11)14(16)9-12/h6,12-14,16H,7-10H2,1-5H3/t12-,13-,14+/m1/s1
InChIKeyVVPKOYBBMUSKPH-MCIONIFRSA-N
MW284.47 g/mol
LogP3.10
Rot. Bonds2

About (6R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-ol

(6R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-ol (PubChem CID 10946007) has the molecular formula C15H28O3Si and a molecular weight of 284.47 g/mol. Its IUPAC name is (6R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-ol.

Molecular Properties

Compound Name(6R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-ol
PubChem CID10946007
Molecular FormulaC15H28O3Si
Molecular Weight284.47 g/mol
Exact Mass284.18
IUPAC Name(6R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC2=CCOC[C@H]2[C@@H](O)C1
InChIInChI=1S/C15H28O3Si/c1-15(2,3)19(4,5)18-12-8-11-6-7-17-10-13(11)14(16)9-12/h6,12-14,16H,7-10H2,1-5H3/t12-,13-,14+/m1/s1
InChIKeyVVPKOYBBMUSKPH-MCIONIFRSA-N
XLogP3.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-ol?
The IUPAC name of (6R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-ol (CID 10946007) is (6R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-ol.
What is the SMILES notation for (6R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-ol?
The canonical SMILES for (6R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-ol is CC(C)(C)[Si](C)(C)O[C@@H]1CC2=CCOC[C@H]2[C@@H](O)C1.
What is the InChIKey of (6R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-ol?
The InChIKey is VVPKOYBBMUSKPH-MCIONIFRSA-N. The full InChI is InChI=1S/C15H28O3Si/c1-15(2,3)19(4,5)18-12-8-11-6-7-17-10-13(11)14(16)9-12/h6,12-14,16H,7-10H2,1-5H3/t12-,13-,14+/m1/s1.
What are the key properties of (6R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-ol?
(6R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-ol has a molecular weight of 284.47 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,6,7,8,8a-hexahydro-1H-isochromen-8-ol is sourced from PubChem (CID 10946007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).