7-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl]-2-methylhept-6-yn-2-ol

C24H42O2Si — CID 11625297

IUPAC7-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl]-2-methylhept-6-yn-2-ol
SMILESCC(C)(O)CCCC#CC1=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCC[C@@]12C
InChIInChI=1S/C24H42O2Si/c1-22(2,3)27(7,8)26-21-16-15-19(24(6)18-12-14-20(21)24)13-10-9-11-17-23(4,5)25/h15,20-21,25H,9,11-12,14,16-18H2,1-8H3/t20-,21-,24-/m0/s1
InChIKeyHILBTPYBVQXBKN-HFMPRLQTSA-N
MW390.68 g/mol
LogP6.46
Rot. Bonds5

About 7-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl]-2-methylhept-6-yn-2-ol

7-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl]-2-methylhept-6-yn-2-ol (PubChem CID 11625297) has the molecular formula C24H42O2Si and a molecular weight of 390.68 g/mol. Its IUPAC name is 7-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl]-2-methylhept-6-yn-2-ol.

Molecular Properties

Compound Name7-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl]-2-methylhept-6-yn-2-ol
PubChem CID11625297
Molecular FormulaC24H42O2Si
Molecular Weight390.68 g/mol
Exact Mass390.30
IUPAC Name7-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl]-2-methylhept-6-yn-2-ol
SMILESCC(C)(O)CCCC#CC1=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCC[C@@]12C
InChIInChI=1S/C24H42O2Si/c1-22(2,3)27(7,8)26-21-16-15-19(24(6)18-12-14-20(21)24)13-10-9-11-17-23(4,5)25/h15,20-21,25H,9,11-12,14,16-18H2,1-8H3/t20-,21-,24-/m0/s1
InChIKeyHILBTPYBVQXBKN-HFMPRLQTSA-N
XLogP6.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.68
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl]-2-methylhept-6-yn-2-ol with MolForge

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Related Compounds

(3a,4-dimethyl-1,2,3,6,7,7a-hexahydroinden-1-yl)oxy-tert-butyl-dimethylsilane
CID 75218881
[(3aR,4S,7aS)-1-[(3S)-7-(methoxymethoxy)-2,2,7-trimethyloctan-3-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 10767094
(3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-hydroxy-3,7-dimethyloctanal
CID 86629404
tert-butyl-[[1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy]-dimethylsilane
CID 54218450
(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-methylheptane-1,6-diol
CID 69233724
tert-butyl-[[(5Z)-5-ethylidene-4a-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-dimethylsilane
CID 70005010
(6R)-6-[(1R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol
CID 69304777
(6S)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol
CID 71662955
6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloctan-2-ol
CID 68587917
[(1Z,3aR,4S,7aS)-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane
CID 11000905
6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-7-phenylsulfanylheptan-2-ol
CID 69234399
[6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhex-3-yn-2-yl]oxy-tert-butyl-dimethylsilane
CID 100993427

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl]-2-methylhept-6-yn-2-ol?
The IUPAC name of 7-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl]-2-methylhept-6-yn-2-ol (CID 11625297) is 7-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl]-2-methylhept-6-yn-2-ol.
What is the SMILES notation for 7-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl]-2-methylhept-6-yn-2-ol?
The canonical SMILES for 7-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl]-2-methylhept-6-yn-2-ol is CC(C)(O)CCCC#CC1=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCC[C@@]12C.
What is the InChIKey of 7-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl]-2-methylhept-6-yn-2-ol?
The InChIKey is HILBTPYBVQXBKN-HFMPRLQTSA-N. The full InChI is InChI=1S/C24H42O2Si/c1-22(2,3)27(7,8)26-21-16-15-19(24(6)18-12-14-20(21)24)13-10-9-11-17-23(4,5)25/h15,20-21,25H,9,11-12,14,16-18H2,1-8H3/t20-,21-,24-/m0/s1.
What are the key properties of 7-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl]-2-methylhept-6-yn-2-ol?
7-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl]-2-methylhept-6-yn-2-ol has a molecular weight of 390.68 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl]-2-methylhept-6-yn-2-ol is sourced from PubChem (CID 11625297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).