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

C20H40O4Si — CID 10474456

IUPAC(1S,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethoxy-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol
SMILESCOC1(OC)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@](C)(O)[C@H]2C1
InChIInChI=1S/C20H40O4Si/c1-17(2,3)25(8,9)24-16-10-11-19(5,21)15-14-20(22-6,23-7)13-12-18(15,16)4/h15-16,21H,10-14H2,1-9H3/t15-,16-,18-,19-/m0/s1
InChIKeyGZCFRRXRKJTPDZ-CAMMJAKZSA-N
MW372.62 g/mol
LogP4.72
Rot. Bonds4

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

(1S,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethoxy-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol (PubChem CID 10474456) has the molecular formula C20H40O4Si and a molecular weight of 372.62 g/mol. Its IUPAC name is (1S,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethoxy-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethoxy-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol
PubChem CID10474456
Molecular FormulaC20H40O4Si
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Name(1S,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethoxy-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol
SMILESCOC1(OC)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@](C)(O)[C@H]2C1
InChIInChI=1S/C20H40O4Si/c1-17(2,3)25(8,9)24-16-10-11-19(5,21)15-14-20(22-6,23-7)13-12-18(15,16)4/h15-16,21H,10-14H2,1-9H3/t15-,16-,18-,19-/m0/s1
InChIKeyGZCFRRXRKJTPDZ-CAMMJAKZSA-N
XLogP4.72
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

[(1R,3S,4aS,5R,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-5-triethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]methanol
CID 122189278
(1R,3R,4aR,4bS,6R,8R,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3,4b,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,6-diol
CID 45280038
(1'R,4'aR,8'aR)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-ol
CID 134901677
(1R,4S,4aS,7R,8aS)-4-(tert-Butyl-?dimethylsilyl)oxy-1,4a-dimethyl-?2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol
CID 178311
(1R,4S,4aS,7S,8aS)-4-(tert-Butyldimethylsilyl)oxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol
CID 178312
(1S,4S,4aS,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol
CID 10065110
(1R,4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,7-diol
CID 10246797
(1R,4S,4aS,7S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalene-1,7-diol
CID 10428372
[(1S,4S,4aS,8aS)-6,6-dimethoxy-8a-methylspiro[2,3,4a,5,7,8-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl]oxy-tert-butyl-dimethylsilane
CID 10474337
(1R,2R,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 101113596
(1S,3R,4R,4aS,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol
CID 101119520
2-[(1S,5S)-5-(2-trimethylsilylethoxymethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol
CID 20593572

Frequently Asked Questions

What is the IUPAC name of (1S,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethoxy-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol?
The IUPAC name of (1S,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethoxy-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol (CID 10474456) is (1S,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethoxy-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol.
What is the SMILES notation for (1S,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethoxy-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol?
The canonical SMILES for (1S,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethoxy-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol is COC1(OC)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@](C)(O)[C@H]2C1.
What is the InChIKey of (1S,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethoxy-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol?
The InChIKey is GZCFRRXRKJTPDZ-CAMMJAKZSA-N. The full InChI is InChI=1S/C20H40O4Si/c1-17(2,3)25(8,9)24-16-10-11-19(5,21)15-14-20(22-6,23-7)13-12-18(15,16)4/h15-16,21H,10-14H2,1-9H3/t15-,16-,18-,19-/m0/s1.
What are the key properties of (1S,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethoxy-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol?
(1S,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethoxy-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol has a molecular weight of 372.62 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethoxy-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol is sourced from PubChem (CID 10474456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).