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

C18H34O2Si — CID 150325317

IUPAC(2E)-2-[(4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]ethanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(C)/C(=C/CO)CCC12
InChIInChI=1S/C18H34O2Si/c1-17(2,3)21(5,6)20-16-8-7-12-18(4)14(11-13-19)9-10-15(16)18/h11,15-16,19H,7-10,12-13H2,1-6H3/b14-11+/t15?,16-,18+/m0/s1
InChIKeyGOMVGIYJJSGYLS-ZWDVXLGUSA-N
MW310.55 g/mol
LogP4.90
Rot. Bonds3

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

(2E)-2-[(4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]ethanol (PubChem CID 150325317) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is (2E)-2-[(4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]ethanol.

Molecular Properties

Compound Name(2E)-2-[(4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]ethanol
PubChem CID150325317
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name(2E)-2-[(4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]ethanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(C)/C(=C/CO)CCC12
InChIInChI=1S/C18H34O2Si/c1-17(2,3)21(5,6)20-16-8-7-12-18(4)14(11-13-19)9-10-15(16)18/h11,15-16,19H,7-10,12-13H2,1-6H3/b14-11+/t15?,16-,18+/m0/s1
InChIKeyGOMVGIYJJSGYLS-ZWDVXLGUSA-N
XLogP4.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.55
LogP ≤ 54.90
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'}

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

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Related Compounds

(2Z)-2-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 11305444
(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 11751265
(1R,4S,7aR)-7a-methyl-1-[(Z)-1,1,1-trifluoro-2-hydroxy-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59274940
(2Z)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 59899119
(2E)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 59899124
2-[(7S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 69827586
2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 69828289
2-[(7R,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 69828762
2-[(7R,8R,9S,10R,13S,14S)-7-butyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 69828958
2-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 70133232
2-[(7S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 70133367
2-[(7R,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 70133604

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]ethanol?
The IUPAC name of (2E)-2-[(4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]ethanol (CID 150325317) is (2E)-2-[(4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]ethanol.
What is the SMILES notation for (2E)-2-[(4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]ethanol?
The canonical SMILES for (2E)-2-[(4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]ethanol is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(C)/C(=C/CO)CCC12.
What is the InChIKey of (2E)-2-[(4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]ethanol?
The InChIKey is GOMVGIYJJSGYLS-ZWDVXLGUSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-17(2,3)21(5,6)20-16-8-7-12-18(4)14(11-13-19)9-10-15(16)18/h11,15-16,19H,7-10,12-13H2,1-6H3/b14-11+/t15?,16-,18+/m0/s1.
What are the key properties of (2E)-2-[(4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]ethanol?
(2E)-2-[(4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]ethanol has a molecular weight of 310.55 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]ethanol is sourced from PubChem (CID 150325317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).