[(1S,4R,6S)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate

C18H34O4Si — CID 10991503

IUPAC[(1S,4R,6S)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](O)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C18H34O4Si/c1-12(2)23(13(3)4,14(5)6)22-18-10-16(20)8-9-17(11-18)21-15(7)19/h8-9,12-14,16-18,20H,10-11H2,1-7H3/t16-,17+,18-/m0/s1
InChIKeyKLKAEZRIBOGGIO-KSZLIROESA-N
MW342.55 g/mol
LogP4.19
Rot. Bonds6

About [(1S,4R,6S)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate

[(1S,4R,6S)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate (PubChem CID 10991503) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is [(1S,4R,6S)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,6S)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate
PubChem CID10991503
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name[(1S,4R,6S)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](O)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C18H34O4Si/c1-12(2)23(13(3)4,14(5)6)22-18-10-16(20)8-9-17(11-18)21-15(7)19/h8-9,12-14,16-18,20H,10-11H2,1-7H3/t16-,17+,18-/m0/s1
InChIKeyKLKAEZRIBOGGIO-KSZLIROESA-N
XLogP4.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate
CID 23659008
[(2E,3S,5S)-3-acetyloxy-2-(2-hydroxyethylidene)-10-methyl-6-methylidene-5-triethylsilyloxyundec-9-en-7-ynyl] acetate
CID 25208610
[(1S,4R)-4-acetyloxy-6-hydroxycyclohept-2-en-1-yl] acetate
CID 10977225
[(1S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate
CID 11012042
[(2R,6E,8E,10R,12S)-14-[tert-butyl(dimethyl)silyl]oxy-10,12-dimethoxytetradeca-6,8-dien-2-yl] acetate
CID 11123112
[(1S,4R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohept-2-en-1-yl] acetate
CID 14263264
(4,6-Dihydroxycyclohept-2-en-1-yl) acetate
CID 14263266
[(1S,4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-yl] acetate
CID 14263269
[(E,4S,5S,6S,7R)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate
CID 14713192
[(Z,4S,5S,6S,7S)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate
CID 14713193
[(Z,4S,5S,6S,7R)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate
CID 14713194
[(E,5R,8R,9R)-1-[tert-butyl(dimethyl)silyl]oxy-8,9-dihydroxytetradec-6-en-5-yl] acetate
CID 16111155

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R,6S)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate (CID 10991503) is [(1S,4R,6S)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R,6S)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R,6S)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@H](O)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C1.
What is the InChIKey of [(1S,4R,6S)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate?
The InChIKey is KLKAEZRIBOGGIO-KSZLIROESA-N. The full InChI is InChI=1S/C18H34O4Si/c1-12(2)23(13(3)4,14(5)6)22-18-10-16(20)8-9-17(11-18)21-15(7)19/h8-9,12-14,16-18,20H,10-11H2,1-7H3/t16-,17+,18-/m0/s1.
What are the key properties of [(1S,4R,6S)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate?
[(1S,4R,6S)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate has a molecular weight of 342.55 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate is sourced from PubChem (CID 10991503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).