[(4aR,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methanol

C20H38O2Si — CID 132574791

IUPAC[(4aR,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methanol
SMILESCC1=C[C@]2(CO)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H]2CC1
InChIInChI=1S/C20H38O2Si/c1-15-9-10-16-19(5,6)17(11-12-20(16,13-15)14-21)22-23(7,8)18(2,3)4/h13,16-17,21H,9-12,14H2,1-8H3/t16-,17-,20+/m1/s1
InChIKeyRHMKEAZDSADTOM-HLIPFELVSA-N
MW338.61 g/mol
LogP5.53
Rot. Bonds3

About [(4aR,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methanol

[(4aR,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methanol (PubChem CID 132574791) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is [(4aR,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methanol.

Molecular Properties

Compound Name[(4aR,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methanol
PubChem CID132574791
Molecular FormulaC20H38O2Si
Molecular Weight338.61 g/mol
Exact Mass338.26
IUPAC Name[(4aR,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methanol
SMILESCC1=C[C@]2(CO)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H]2CC1
InChIInChI=1S/C20H38O2Si/c1-15-9-10-16-19(5,6)17(11-12-20(16,13-15)14-21)22-23(7,8)18(2,3)4/h13,16-17,21H,9-12,14H2,1-8H3/t16-,17-,20+/m1/s1
InChIKeyRHMKEAZDSADTOM-HLIPFELVSA-N
XLogP5.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [(4aR,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methanol?
The IUPAC name of [(4aR,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methanol (CID 132574791) is [(4aR,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methanol.
What is the SMILES notation for [(4aR,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methanol?
The canonical SMILES for [(4aR,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methanol is CC1=C[C@]2(CO)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H]2CC1.
What is the InChIKey of [(4aR,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methanol?
The InChIKey is RHMKEAZDSADTOM-HLIPFELVSA-N. The full InChI is InChI=1S/C20H38O2Si/c1-15-9-10-16-19(5,6)17(11-12-20(16,13-15)14-21)22-23(7,8)18(2,3)4/h13,16-17,21H,9-12,14H2,1-8H3/t16-,17-,20+/m1/s1.
What are the key properties of [(4aR,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methanol?
[(4aR,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methanol has a molecular weight of 338.61 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methanol is sourced from PubChem (CID 132574791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).