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

C20H36O5Si — CID 102065733

IUPAC[(1S,4R)-4-acetyloxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](OC(C)=O)CC(O[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C20H36O5Si/c1-13(2)26(14(3)4,15(5)6)25-20-11-18(23-16(7)21)9-10-19(12-20)24-17(8)22/h9-10,13-15,18-20H,11-12H2,1-8H3/t18-,19+,20?
InChIKeyHPZWRGHSJJWFRF-YOFSQIOKSA-N
MW384.59 g/mol
LogP4.76
Rot. Bonds7

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

[(1S,4R)-4-acetyloxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate (PubChem CID 102065733) has the molecular formula C20H36O5Si and a molecular weight of 384.59 g/mol. Its IUPAC name is [(1S,4R)-4-acetyloxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R)-4-acetyloxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate
PubChem CID102065733
Molecular FormulaC20H36O5Si
Molecular Weight384.59 g/mol
Exact Mass384.23
IUPAC Name[(1S,4R)-4-acetyloxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](OC(C)=O)CC(O[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C20H36O5Si/c1-13(2)26(14(3)4,15(5)6)25-20-11-18(23-16(7)21)9-10-19(12-20)24-17(8)22/h9-10,13-15,18-20H,11-12H2,1-8H3/t18-,19+,20?
InChIKeyHPZWRGHSJJWFRF-YOFSQIOKSA-N
XLogP4.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,4R)-4-acetyloxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R)-4-acetyloxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate (CID 102065733) is [(1S,4R)-4-acetyloxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R)-4-acetyloxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R)-4-acetyloxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@H](OC(C)=O)CC(O[Si](C(C)C)(C(C)C)C(C)C)C1.
What is the InChIKey of [(1S,4R)-4-acetyloxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate?
The InChIKey is HPZWRGHSJJWFRF-YOFSQIOKSA-N. The full InChI is InChI=1S/C20H36O5Si/c1-13(2)26(14(3)4,15(5)6)25-20-11-18(23-16(7)21)9-10-19(12-20)24-17(8)22/h9-10,13-15,18-20H,11-12H2,1-8H3/t18-,19+,20?.
What are the key properties of [(1S,4R)-4-acetyloxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate?
[(1S,4R)-4-acetyloxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate has a molecular weight of 384.59 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-acetyloxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate is sourced from PubChem (CID 102065733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).