2-[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanol

C17H32O2Si — CID 134974093

IUPAC2-[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanol
SMILESC=C1C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1CCO
InChIInChI=1S/C17H32O2Si/c1-12-9-13-10-14(11-16(13)15(12)7-8-18)19-20(5,6)17(2,3)4/h13-16,18H,1,7-11H2,2-6H3/t13-,14+,15?,16+/m1/s1
InChIKeyVHCCJKRMEHROTA-LAUKHSQWSA-N
MW296.53 g/mol
LogP4.36
Rot. Bonds4

About 2-[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanol

2-[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanol (PubChem CID 134974093) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is 2-[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanol.

Molecular Properties

Compound Name2-[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanol
PubChem CID134974093
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name2-[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanol
SMILESC=C1C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1CCO
InChIInChI=1S/C17H32O2Si/c1-12-9-13-10-14(11-16(13)15(12)7-8-18)19-20(5,6)17(2,3)4/h13-16,18H,1,7-11H2,2-6H3/t13-,14+,15?,16+/m1/s1
InChIKeyVHCCJKRMEHROTA-LAUKHSQWSA-N
XLogP4.36
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.53
LogP ≤ 54.36
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 2-[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanol with MolForge

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Related Compounds

[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]methanol
CID 66698189
[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]methanethiol
CID 171781505
4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)oxan-2-one
CID 15189735
cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diol
CID 11791488
(1S)-1-[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclopentyl]-3-trimethylsilylprop-2-yn-1-ol
CID 10925810
(2E)-2-[(3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol
CID 101099401
(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol
CID 18654178
(2E)-2-[5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethanol
CID 14483735
tert-butyl-dimethyl-(5-methylidenecyclooctyl)oxysilane
CID 11118631
cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexan-1-one
CID 11096852
tert-butyl-dimethyl-[[(5R)-6-oxabicyclo[3.1.0]hexan-3-yl]oxy]silane
CID 89397580
(2S,4R,6R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)cyclohexan-1-one
CID 11047381

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanol?
The IUPAC name of 2-[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanol (CID 134974093) is 2-[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanol.
What is the SMILES notation for 2-[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanol?
The canonical SMILES for 2-[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanol is C=C1C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1CCO.
What is the InChIKey of 2-[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanol?
The InChIKey is VHCCJKRMEHROTA-LAUKHSQWSA-N. The full InChI is InChI=1S/C17H32O2Si/c1-12-9-13-10-14(11-16(13)15(12)7-8-18)19-20(5,6)17(2,3)4/h13-16,18H,1,7-11H2,2-6H3/t13-,14+,15?,16+/m1/s1.
What are the key properties of 2-[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanol?
2-[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanol has a molecular weight of 296.53 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanol is sourced from PubChem (CID 134974093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).