(4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione

C18H30O3Si — CID 10426305

IUPAC(4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione
SMILESCC1=C2C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C18H30O3Si/c1-12-13(19)10-11-18(5)15(9-8-14(20)16(12)18)21-22(6,7)17(2,3)4/h15H,8-11H2,1-7H3/t15-,18+/m0/s1
InChIKeyJIEPRXOZKRIEQC-MAUKXSAKSA-N
MW322.52 g/mol
LogP4.43
Rot. Bonds2

About (4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione

(4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione (PubChem CID 10426305) has the molecular formula C18H30O3Si and a molecular weight of 322.52 g/mol. Its IUPAC name is (4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione.

Molecular Properties

Compound Name(4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione
PubChem CID10426305
Molecular FormulaC18H30O3Si
Molecular Weight322.52 g/mol
Exact Mass322.20
IUPAC Name(4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione
SMILESCC1=C2C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C18H30O3Si/c1-12-13(19)10-11-18(5)15(9-8-14(20)16(12)18)21-22(6,7)17(2,3)4/h15H,8-11H2,1-7H3/t15-,18+/m0/s1
InChIKeyJIEPRXOZKRIEQC-MAUKXSAKSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione?
The IUPAC name of (4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione (CID 10426305) is (4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione.
What is the SMILES notation for (4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione?
The canonical SMILES for (4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione is CC1=C2C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC1=O.
What is the InChIKey of (4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione?
The InChIKey is JIEPRXOZKRIEQC-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H30O3Si/c1-12-13(19)10-11-18(5)15(9-8-14(20)16(12)18)21-22(6,7)17(2,3)4/h15H,8-11H2,1-7H3/t15-,18+/m0/s1.
What are the key properties of (4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione?
(4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione has a molecular weight of 322.52 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione is sourced from PubChem (CID 10426305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).