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

C18H34O3Si — CID 10336524

IUPAC(4aS,5S,8S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@](C)(O)[C@H]2CC(=O)CC[C@]12C
InChIInChI=1S/C18H34O3Si/c1-16(2,3)22(6,7)21-15-9-11-18(5,20)14-12-13(19)8-10-17(14,15)4/h14-15,20H,8-12H2,1-7H3/t14-,15-,17-,18-/m0/s1
InChIKeyGOINRXRILMBUAT-LAQRGFTBSA-N
MW326.55 g/mol
LogP4.30
Rot. Bonds2

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

(4aS,5S,8S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 10336524) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is (4aS,5S,8S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S,8S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
PubChem CID10336524
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name(4aS,5S,8S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@](C)(O)[C@H]2CC(=O)CC[C@]12C
InChIInChI=1S/C18H34O3Si/c1-16(2,3)22(6,7)21-15-9-11-18(5,20)14-12-13(19)8-10-17(14,15)4/h14-15,20H,8-12H2,1-7H3/t14-,15-,17-,18-/m0/s1
InChIKeyGOINRXRILMBUAT-LAQRGFTBSA-N
XLogP4.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

SL-176
CID 122189279
(4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
CID 122182594
(1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one
CID 45280037
(4aR,5R,8R,8aR)-5-(tert-Butyl-dimethylsilyl)oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-?hexahydro-1H-naphthalen-2-one
CID 178310
(4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 10928064
(4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-5,5,8a-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-one
CID 101960893
(4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,8a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 134874795
1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone
CID 135018526
(4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 164673506
(4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one
CID 9973554
(4aR,5R,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
CID 9990766
(4aS,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 10245727

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (4aS,5S,8S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one (CID 10336524) is (4aS,5S,8S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aS,5S,8S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aS,5S,8S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@](C)(O)[C@H]2CC(=O)CC[C@]12C.
What is the InChIKey of (4aS,5S,8S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is GOINRXRILMBUAT-LAQRGFTBSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-16(2,3)22(6,7)21-15-9-11-18(5,20)14-12-13(19)8-10-17(14,15)4/h14-15,20H,8-12H2,1-7H3/t14-,15-,17-,18-/m0/s1.
What are the key properties of (4aS,5S,8S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one?
(4aS,5S,8S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 326.55 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 10336524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).