(7R)-7-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyloct-4-yn-3-ol

C23H40O2Si — CID 57108542

IUPAC(7R)-7-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyloct-4-yn-3-ol
SMILESCCC(O)(C#CC[C@@H](C)C1=CC[C@H]2[C@@H](O[Si](C)(C)C)CCC[C@]12C)CC
InChIInChI=1S/C23H40O2Si/c1-8-23(24,9-2)17-10-12-18(3)19-14-15-20-21(25-26(5,6)7)13-11-16-22(19,20)4/h14,18,20-21,24H,8-9,11-13,15-16H2,1-7H3/t18-,20+,21+,22-/m1/s1
InChIKeyDHZYATWVMVPEBP-RYFAJOAYSA-N
MW376.66 g/mol
LogP5.92
Rot. Bonds6

About (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyloct-4-yn-3-ol

(7R)-7-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyloct-4-yn-3-ol (PubChem CID 57108542) has the molecular formula C23H40O2Si and a molecular weight of 376.66 g/mol. Its IUPAC name is (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyloct-4-yn-3-ol.

Molecular Properties

Compound Name(7R)-7-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyloct-4-yn-3-ol
PubChem CID57108542
Molecular FormulaC23H40O2Si
Molecular Weight376.66 g/mol
Exact Mass376.28
IUPAC Name(7R)-7-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyloct-4-yn-3-ol
SMILESCCC(O)(C#CC[C@@H](C)C1=CC[C@H]2[C@@H](O[Si](C)(C)C)CCC[C@]12C)CC
InChIInChI=1S/C23H40O2Si/c1-8-23(24,9-2)17-10-12-18(3)19-14-15-20-21(25-26(5,6)7)13-11-16-22(19,20)4/h14,18,20-21,24H,8-9,11-13,15-16H2,1-7H3/t18-,20+,21+,22-/m1/s1
InChIKeyDHZYATWVMVPEBP-RYFAJOAYSA-N
XLogP5.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.66
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyloct-4-yn-3-ol with MolForge

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Related Compounds

7a-Methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 22444605
(7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 54047029
6-(7a-Methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol
CID 54209651
5-[1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol
CID 87746714
5-[1-[4-[Tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol
CID 87746716
5-[1-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol
CID 87851686
6-[Tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylhex-4-yn-3-ol
CID 10546759
(Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhex-5-en-2-ol
CID 134931506
trans-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-methylidene-3-pent-4-ynylcyclohexan-1-ol
CID 135066800
(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3,3-difluoro-2-methylheptan-2-ol
CID 10598765
(7R)-7-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyl-4,4-difluorooctan-3-ol
CID 10742557
(Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol
CID 11749341

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyloct-4-yn-3-ol?
The IUPAC name of (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyloct-4-yn-3-ol (CID 57108542) is (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyloct-4-yn-3-ol.
What is the SMILES notation for (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyloct-4-yn-3-ol?
The canonical SMILES for (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyloct-4-yn-3-ol is CCC(O)(C#CC[C@@H](C)C1=CC[C@H]2[C@@H](O[Si](C)(C)C)CCC[C@]12C)CC.
What is the InChIKey of (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyloct-4-yn-3-ol?
The InChIKey is DHZYATWVMVPEBP-RYFAJOAYSA-N. The full InChI is InChI=1S/C23H40O2Si/c1-8-23(24,9-2)17-10-12-18(3)19-14-15-20-21(25-26(5,6)7)13-11-16-22(19,20)4/h14,18,20-21,24H,8-9,11-13,15-16H2,1-7H3/t18-,20+,21+,22-/m1/s1.
What are the key properties of (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyloct-4-yn-3-ol?
(7R)-7-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyloct-4-yn-3-ol has a molecular weight of 376.66 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3-ethyloct-4-yn-3-ol is sourced from PubChem (CID 57108542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).