[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-prop-2-enylcyclohex-3-en-1-yl]methanol

C17H32O3Si — CID 132941550

IUPAC[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-prop-2-enylcyclohex-3-en-1-yl]methanol
SMILESC=CC[C@]1(CO)[C@@H](CO)CC=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-7-11-17(13-19)14(12-18)9-8-10-15(17)20-21(5,6)16(2,3)4/h7-8,10,14-15,18-19H,1,9,11-13H2,2-6H3/t14-,15-,17+/m1/s1
InChIKeyJUJXFFDRTMQWPY-INMHGKMJSA-N
MW312.53 g/mol
LogP3.50
Rot. Bonds6

About [(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-prop-2-enylcyclohex-3-en-1-yl]methanol

[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-prop-2-enylcyclohex-3-en-1-yl]methanol (PubChem CID 132941550) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is [(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-prop-2-enylcyclohex-3-en-1-yl]methanol.

Molecular Properties

Compound Name[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-prop-2-enylcyclohex-3-en-1-yl]methanol
PubChem CID132941550
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-prop-2-enylcyclohex-3-en-1-yl]methanol
SMILESC=CC[C@]1(CO)[C@@H](CO)CC=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-7-11-17(13-19)14(12-18)9-8-10-15(17)20-21(5,6)16(2,3)4/h7-8,10,14-15,18-19H,1,9,11-13H2,2-6H3/t14-,15-,17+/m1/s1
InChIKeyJUJXFFDRTMQWPY-INMHGKMJSA-N
XLogP3.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-prop-2-enylcyclohex-3-en-1-yl]methanol?
The IUPAC name of [(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-prop-2-enylcyclohex-3-en-1-yl]methanol (CID 132941550) is [(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-prop-2-enylcyclohex-3-en-1-yl]methanol.
What is the SMILES notation for [(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-prop-2-enylcyclohex-3-en-1-yl]methanol?
The canonical SMILES for [(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-prop-2-enylcyclohex-3-en-1-yl]methanol is C=CC[C@]1(CO)[C@@H](CO)CC=C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-prop-2-enylcyclohex-3-en-1-yl]methanol?
The InChIKey is JUJXFFDRTMQWPY-INMHGKMJSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-7-11-17(13-19)14(12-18)9-8-10-15(17)20-21(5,6)16(2,3)4/h7-8,10,14-15,18-19H,1,9,11-13H2,2-6H3/t14-,15-,17+/m1/s1.
What are the key properties of [(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-prop-2-enylcyclohex-3-en-1-yl]methanol?
[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-prop-2-enylcyclohex-3-en-1-yl]methanol has a molecular weight of 312.53 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-prop-2-enylcyclohex-3-en-1-yl]methanol is sourced from PubChem (CID 132941550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).