(1S,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol

C16H32O3Si — CID 12034957

IUPAC(1S,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol
SMILESCC(C)C1=CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1O
InChIInChI=1S/C16H32O3Si/c1-11(2)13-9-8-12(10-14(17)15(13)18)19-20(6,7)16(3,4)5/h9,11-12,14-15,17-18H,8,10H2,1-7H3/t12-,14-,15+/m0/s1
InChIKeyLSSYTFOQURYSNT-AEGPPILISA-N
MW300.52 g/mol
LogP3.47
Rot. Bonds3

About (1S,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol

(1S,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol (PubChem CID 12034957) has the molecular formula C16H32O3Si and a molecular weight of 300.52 g/mol. Its IUPAC name is (1S,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol
PubChem CID12034957
Molecular FormulaC16H32O3Si
Molecular Weight300.52 g/mol
Exact Mass300.21
IUPAC Name(1S,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol
SMILESCC(C)C1=CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1O
InChIInChI=1S/C16H32O3Si/c1-11(2)13-9-8-12(10-14(17)15(13)18)19-20(6,7)16(3,4)5/h9,11-12,14-15,17-18H,8,10H2,1-7H3/t12-,14-,15+/m0/s1
InChIKeyLSSYTFOQURYSNT-AEGPPILISA-N
XLogP3.47
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.52
LogP ≤ 53.47
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,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol?
The IUPAC name of (1S,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol (CID 12034957) is (1S,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol?
The canonical SMILES for (1S,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol is CC(C)C1=CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol?
The InChIKey is LSSYTFOQURYSNT-AEGPPILISA-N. The full InChI is InChI=1S/C16H32O3Si/c1-11(2)13-9-8-12(10-14(17)15(13)18)19-20(6,7)16(3,4)5/h9,11-12,14-15,17-18H,8,10H2,1-7H3/t12-,14-,15+/m0/s1.
What are the key properties of (1S,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol?
(1S,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol has a molecular weight of 300.52 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylcyclohept-3-ene-1,2-diol is sourced from PubChem (CID 12034957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).