4-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]but-3-en-1-ol

C20H36O2Si — CID 162418352

IUPAC4-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]but-3-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(C)C(=C=CCCO)CC[C@@H]12
InChIInChI=1S/C20H36O2Si/c1-19(2,3)23(5,6)22-18-11-9-14-20(4)16(10-7-8-15-21)12-13-17(18)20/h7,17-18,21H,8-9,11-15H2,1-6H3/t10?,17-,18-,20+/m0/s1
InChIKeyVKPXXVHHDIEDTM-BUTBUNECSA-N
MW336.59 g/mol
LogP5.44
Rot. Bonds4

About 4-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]but-3-en-1-ol

4-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]but-3-en-1-ol (PubChem CID 162418352) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is 4-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]but-3-en-1-ol.

Molecular Properties

Compound Name4-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]but-3-en-1-ol
PubChem CID162418352
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name4-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]but-3-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(C)C(=C=CCCO)CC[C@@H]12
InChIInChI=1S/C20H36O2Si/c1-19(2,3)23(5,6)22-18-11-9-14-20(4)16(10-7-8-15-21)12-13-17(18)20/h7,17-18,21H,8-9,11-15H2,1-6H3/t10?,17-,18-,20+/m0/s1
InChIKeyVKPXXVHHDIEDTM-BUTBUNECSA-N
XLogP5.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]but-3-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
CID 70880089
(R)-2-((1R,3AR,4S,7aR)-4-((tert-butyldimethylsilyl)oxy)-7a-methyloctahydro-1H-inden-1-yl)propan-1-ol
CID 10782414
Buzhysxwcxkzpr-cabcvrresa-
CID 14563305
(S)-2-((1R,3aR,4S,7aR)-4-((tert-butyldimethylsilyl)oxy)-7a-methyloctahydro-1H-inden-1-yl)propan-1-ol
CID 15230899
(1R,3aR,4S,7aR)-1-[(2S,6R)-6-[tert-butyl(dimethyl)silyl]oxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 49857310
(1R,3aR,4S,7aR)-1-[(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 58221243
(1R,3aR,4S,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 58907929
(5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol
CID 58908330
(3S)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol
CID 70888342
[(1R,3aR,4S,7aR)-1-[(2S)-but-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
CID 89068574
(3aS,4S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroinden-4-ol
CID 46188091
(2R)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
CID 102024164

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]but-3-en-1-ol?
The IUPAC name of 4-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]but-3-en-1-ol (CID 162418352) is 4-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]but-3-en-1-ol.
What is the SMILES notation for 4-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]but-3-en-1-ol?
The canonical SMILES for 4-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]but-3-en-1-ol is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(C)C(=C=CCCO)CC[C@@H]12.
What is the InChIKey of 4-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]but-3-en-1-ol?
The InChIKey is VKPXXVHHDIEDTM-BUTBUNECSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-19(2,3)23(5,6)22-18-11-9-14-20(4)16(10-7-8-15-21)12-13-17(18)20/h7,17-18,21H,8-9,11-15H2,1-6H3/t10?,17-,18-,20+/m0/s1.
What are the key properties of 4-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]but-3-en-1-ol?
4-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]but-3-en-1-ol has a molecular weight of 336.59 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]but-3-en-1-ol is sourced from PubChem (CID 162418352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).