(3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one

C19H36O3Si — CID 10521151

IUPAC(3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one
SMILESCC1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C[C@@H](O)CC(=O)[C@@H]2C1
InChIInChI=1S/C19H36O3Si/c1-17(2,3)23(7,8)22-16-12-18(4,5)11-14-15(21)9-13(20)10-19(14,16)6/h13-14,16,20H,9-12H2,1-8H3/t13-,14-,16-,19-/m0/s1
InChIKeyCYNBNUPXILPKOK-PWDMQXDWSA-N
MW340.58 g/mol
LogP4.54
Rot. Bonds2

About (3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one

(3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one (PubChem CID 10521151) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is (3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one
PubChem CID10521151
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Name(3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one
SMILESCC1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C[C@@H](O)CC(=O)[C@@H]2C1
InChIInChI=1S/C19H36O3Si/c1-17(2,3)23(7,8)22-16-12-18(4,5)11-14-15(21)9-13(20)10-19(14,16)6/h13-14,16,20H,9-12H2,1-8H3/t13-,14-,16-,19-/m0/s1
InChIKeyCYNBNUPXILPKOK-PWDMQXDWSA-N
XLogP4.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
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 (3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one (CID 10521151) is (3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one is CC1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C[C@@H](O)CC(=O)[C@@H]2C1.
What is the InChIKey of (3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one?
The InChIKey is CYNBNUPXILPKOK-PWDMQXDWSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-17(2,3)23(7,8)22-16-12-18(4,5)11-14-15(21)9-13(20)10-19(14,16)6/h13-14,16,20H,9-12H2,1-8H3/t13-,14-,16-,19-/m0/s1.
What are the key properties of (3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one?
(3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one has a molecular weight of 340.58 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 10521151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).