(4aS,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,8,8-trimethyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one

C19H34O2Si — CID 15984226

IUPAC(4aS,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,8,8-trimethyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one
SMILESCC1(C)C=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)CCCC(=O)[C@H]12
InChIInChI=1S/C19H34O2Si/c1-17(2,3)22(7,8)21-14-12-18(4,5)16-15(20)10-9-11-19(16,6)13-14/h12,16H,9-11,13H2,1-8H3/t16-,19+/m1/s1
InChIKeyBVWGUTUDNFDKDU-APWZRJJASA-N
MW322.57 g/mol
LogP5.70
Rot. Bonds2

About (4aS,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,8,8-trimethyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one

(4aS,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,8,8-trimethyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one (PubChem CID 15984226) has the molecular formula C19H34O2Si and a molecular weight of 322.57 g/mol. Its IUPAC name is (4aS,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,8,8-trimethyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,8,8-trimethyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one
PubChem CID15984226
Molecular FormulaC19H34O2Si
Molecular Weight322.57 g/mol
Exact Mass322.23
IUPAC Name(4aS,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,8,8-trimethyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one
SMILESCC1(C)C=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)CCCC(=O)[C@H]12
InChIInChI=1S/C19H34O2Si/c1-17(2,3)22(7,8)21-14-12-18(4,5)16-15(20)10-9-11-19(16,6)13-14/h12,16H,9-11,13H2,1-8H3/t16-,19+/m1/s1
InChIKeyBVWGUTUDNFDKDU-APWZRJJASA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.57
LogP ≤ 55.70
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,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,8,8-trimethyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one?
The IUPAC name of (4aS,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,8,8-trimethyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one (CID 15984226) is (4aS,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,8,8-trimethyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aS,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,8,8-trimethyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aS,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,8,8-trimethyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one is CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)CCCC(=O)[C@H]12.
What is the InChIKey of (4aS,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,8,8-trimethyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one?
The InChIKey is BVWGUTUDNFDKDU-APWZRJJASA-N. The full InChI is InChI=1S/C19H34O2Si/c1-17(2,3)22(7,8)21-14-12-18(4,5)16-15(20)10-9-11-19(16,6)13-14/h12,16H,9-11,13H2,1-8H3/t16-,19+/m1/s1.
What are the key properties of (4aS,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,8,8-trimethyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one?
(4aS,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,8,8-trimethyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one has a molecular weight of 322.57 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a,8,8-trimethyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one is sourced from PubChem (CID 15984226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).