(1S,4S,4aS,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol

C18H36O3Si — CID 10065110

IUPAC(1S,4S,4aS,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@](C)(O)[C@H]2C[C@H](O)CC[C@]12C
InChIInChI=1S/C18H36O3Si/c1-16(2,3)22(6,7)21-15-9-11-18(5,20)14-12-13(19)8-10-17(14,15)4/h13-15,19-20H,8-12H2,1-7H3/t13-,14+,15+,17+,18+/m1/s1
InChIKeyIFOFSNZZMMDDRH-RCMKLKEOSA-N
MW328.57 g/mol
LogP4.09
Rot. Bonds2

About (1S,4S,4aS,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol

(1S,4S,4aS,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol (PubChem CID 10065110) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is (1S,4S,4aS,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol.

Molecular Properties

Compound Name(1S,4S,4aS,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol
PubChem CID10065110
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Name(1S,4S,4aS,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@](C)(O)[C@H]2C[C@H](O)CC[C@]12C
InChIInChI=1S/C18H36O3Si/c1-16(2,3)22(6,7)21-15-9-11-18(5,20)14-12-13(19)8-10-17(14,15)4/h13-15,19-20H,8-12H2,1-7H3/t13-,14+,15+,17+,18+/m1/s1
InChIKeyIFOFSNZZMMDDRH-RCMKLKEOSA-N
XLogP4.09
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1S,4S,4aS,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol?
The IUPAC name of (1S,4S,4aS,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol (CID 10065110) is (1S,4S,4aS,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol.
What is the SMILES notation for (1S,4S,4aS,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol?
The canonical SMILES for (1S,4S,4aS,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@](C)(O)[C@H]2C[C@H](O)CC[C@]12C.
What is the InChIKey of (1S,4S,4aS,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol?
The InChIKey is IFOFSNZZMMDDRH-RCMKLKEOSA-N. The full InChI is InChI=1S/C18H36O3Si/c1-16(2,3)22(6,7)21-15-9-11-18(5,20)14-12-13(19)8-10-17(14,15)4/h13-15,19-20H,8-12H2,1-7H3/t13-,14+,15+,17+,18+/m1/s1.
What are the key properties of (1S,4S,4aS,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol?
(1S,4S,4aS,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol has a molecular weight of 328.57 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,4aS,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol is sourced from PubChem (CID 10065110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).