[(3S)-3-acetyloxy-2-[[ethynyl-di(propan-2-yl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate

C18H28O6Si — CID 6612738

IUPAC[(3S)-3-acetyloxy-2-[[ethynyl-di(propan-2-yl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESC#C[Si](OCC1OC=CC(OC(C)=O)[C@@H]1OC(C)=O)(C(C)C)C(C)C
InChIInChI=1S/C18H28O6Si/c1-8-25(12(2)3,13(4)5)22-11-17-18(24-15(7)20)16(9-10-21-17)23-14(6)19/h1,9-10,12-13,16-18H,11H2,2-7H3/t16?,17?,18-/m0/s1
InChIKeyLKYDPCIMHPEFPV-ABHNRTSZSA-N
MW368.50 g/mol
LogP2.72
Rot. Bonds7

About [(3S)-3-acetyloxy-2-[[ethynyl-di(propan-2-yl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate

[(3S)-3-acetyloxy-2-[[ethynyl-di(propan-2-yl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate (PubChem CID 6612738) has the molecular formula C18H28O6Si and a molecular weight of 368.50 g/mol. Its IUPAC name is [(3S)-3-acetyloxy-2-[[ethynyl-di(propan-2-yl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate.

Molecular Properties

Compound Name[(3S)-3-acetyloxy-2-[[ethynyl-di(propan-2-yl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate
PubChem CID6612738
Molecular FormulaC18H28O6Si
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Name[(3S)-3-acetyloxy-2-[[ethynyl-di(propan-2-yl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESC#C[Si](OCC1OC=CC(OC(C)=O)[C@@H]1OC(C)=O)(C(C)C)C(C)C
InChIInChI=1S/C18H28O6Si/c1-8-25(12(2)3,13(4)5)22-11-17-18(24-15(7)20)16(9-10-21-17)23-14(6)19/h1,9-10,12-13,16-18H,11H2,2-7H3/t16?,17?,18-/m0/s1
InChIKeyLKYDPCIMHPEFPV-ABHNRTSZSA-N
XLogP2.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-acetyloxy-2-[[ethynyl-di(propan-2-yl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate?
The IUPAC name of [(3S)-3-acetyloxy-2-[[ethynyl-di(propan-2-yl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate (CID 6612738) is [(3S)-3-acetyloxy-2-[[ethynyl-di(propan-2-yl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate.
What is the SMILES notation for [(3S)-3-acetyloxy-2-[[ethynyl-di(propan-2-yl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate?
The canonical SMILES for [(3S)-3-acetyloxy-2-[[ethynyl-di(propan-2-yl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate is C#C[Si](OCC1OC=CC(OC(C)=O)[C@@H]1OC(C)=O)(C(C)C)C(C)C.
What is the InChIKey of [(3S)-3-acetyloxy-2-[[ethynyl-di(propan-2-yl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate?
The InChIKey is LKYDPCIMHPEFPV-ABHNRTSZSA-N. The full InChI is InChI=1S/C18H28O6Si/c1-8-25(12(2)3,13(4)5)22-11-17-18(24-15(7)20)16(9-10-21-17)23-14(6)19/h1,9-10,12-13,16-18H,11H2,2-7H3/t16?,17?,18-/m0/s1.
What are the key properties of [(3S)-3-acetyloxy-2-[[ethynyl-di(propan-2-yl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate?
[(3S)-3-acetyloxy-2-[[ethynyl-di(propan-2-yl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate has a molecular weight of 368.50 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-acetyloxy-2-[[ethynyl-di(propan-2-yl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate is sourced from PubChem (CID 6612738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).