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

C21H40O3Si — CID 11210865

IUPAC(4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC(C)(C)[Si](C)(C)OCCC[C@]1(C)[C@H](O)CC[C@]2(C)C(=O)CCC[C@@H]12
InChIInChI=1S/C21H40O3Si/c1-19(2,3)25(6,7)24-15-9-13-20(4)16-10-8-11-17(22)21(16,5)14-12-18(20)23/h16,18,23H,8-15H2,1-7H3/t16-,18+,20-,21-/m0/s1
InChIKeyIFTQKLDDRPOAQV-OFCAXSSNSA-N
MW368.63 g/mol
LogP5.32
Rot. Bonds5

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

(4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 11210865) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is (4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID11210865
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Name(4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC(C)(C)[Si](C)(C)OCCC[C@]1(C)[C@H](O)CC[C@]2(C)C(=O)CCC[C@@H]12
InChIInChI=1S/C21H40O3Si/c1-19(2,3)25(6,7)24-15-9-13-20(4)16-10-8-11-17(22)21(16,5)14-12-18(20)23/h16,18,23H,8-15H2,1-7H3/t16-,18+,20-,21-/m0/s1
InChIKeyIFTQKLDDRPOAQV-OFCAXSSNSA-N
XLogP5.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-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
(5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one
CID 145946125
(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
(4aS,6S,8aS)-6-Hydroxy-5,5,8a-trimethyloctahydronaphthalen-1(2H)-one
CID 11031108
(1R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,2-dimethylcyclohexane-1-carbaldehyde
CID 11695128
(4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalen-1-one
CID 53242593
(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
(3aS,4S,5aR,7S,9aS,9bR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one
CID 155935117

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one (CID 11210865) is (4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one is CC(C)(C)[Si](C)(C)OCCC[C@]1(C)[C@H](O)CC[C@]2(C)C(=O)CCC[C@@H]12.
What is the InChIKey of (4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is IFTQKLDDRPOAQV-OFCAXSSNSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-19(2,3)25(6,7)24-15-9-13-20(4)16-10-8-11-17(22)21(16,5)14-12-18(20)23/h16,18,23H,8-15H2,1-7H3/t16-,18+,20-,21-/m0/s1.
What are the key properties of (4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
(4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 368.63 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 11210865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).