(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,7,7-tetramethyl-4,5,6,8-tetrahydro-3H-naphthalen-2-one

C20H36O2Si — CID 10783117

IUPAC(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,7,7-tetramethyl-4,5,6,8-tetrahydro-3H-naphthalen-2-one
SMILESCC1C[C@@]2(C)C(=CC1=O)CC(C)(C)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O2Si/c1-14-11-20(7)15(10-16(14)21)12-19(5,6)13-17(20)22-23(8,9)18(2,3)4/h10,14,17H,11-13H2,1-9H3/t14?,17-,20-/m0/s1
InChIKeyHMUPMZMTPVNIDC-DRWNPLCXSA-N
MW336.59 g/mol
LogP5.74
Rot. Bonds2

About (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,7,7-tetramethyl-4,5,6,8-tetrahydro-3H-naphthalen-2-one

(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,7,7-tetramethyl-4,5,6,8-tetrahydro-3H-naphthalen-2-one (PubChem CID 10783117) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,7,7-tetramethyl-4,5,6,8-tetrahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,7,7-tetramethyl-4,5,6,8-tetrahydro-3H-naphthalen-2-one
PubChem CID10783117
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,7,7-tetramethyl-4,5,6,8-tetrahydro-3H-naphthalen-2-one
SMILESCC1C[C@@]2(C)C(=CC1=O)CC(C)(C)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O2Si/c1-14-11-20(7)15(10-16(14)21)12-19(5,6)13-17(20)22-23(8,9)18(2,3)4/h10,14,17H,11-13H2,1-9H3/t14?,17-,20-/m0/s1
InChIKeyHMUPMZMTPVNIDC-DRWNPLCXSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,7,7-tetramethyl-4,5,6,8-tetrahydro-3H-naphthalen-2-one?
The IUPAC name of (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,7,7-tetramethyl-4,5,6,8-tetrahydro-3H-naphthalen-2-one (CID 10783117) is (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,7,7-tetramethyl-4,5,6,8-tetrahydro-3H-naphthalen-2-one.
What is the SMILES notation for (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,7,7-tetramethyl-4,5,6,8-tetrahydro-3H-naphthalen-2-one?
The canonical SMILES for (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,7,7-tetramethyl-4,5,6,8-tetrahydro-3H-naphthalen-2-one is CC1C[C@@]2(C)C(=CC1=O)CC(C)(C)C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,7,7-tetramethyl-4,5,6,8-tetrahydro-3H-naphthalen-2-one?
The InChIKey is HMUPMZMTPVNIDC-DRWNPLCXSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-14-11-20(7)15(10-16(14)21)12-19(5,6)13-17(20)22-23(8,9)18(2,3)4/h10,14,17H,11-13H2,1-9H3/t14?,17-,20-/m0/s1.
What are the key properties of (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,7,7-tetramethyl-4,5,6,8-tetrahydro-3H-naphthalen-2-one?
(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,7,7-tetramethyl-4,5,6,8-tetrahydro-3H-naphthalen-2-one has a molecular weight of 336.59 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,7,7-tetramethyl-4,5,6,8-tetrahydro-3H-naphthalen-2-one is sourced from PubChem (CID 10783117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).