[(1S)-1-[(3aS,5S,7R,7aS)-5-ethoxy-2,2-dimethyl-3,3a,4,5,7,7a-hexahydrooxasilolo[5,4-c]pyran-7-yl]buta-2,3-dienyl] acetate

C16H26O5Si — CID 10087784

IUPAC[(1S)-1-[(3aS,5S,7R,7aS)-5-ethoxy-2,2-dimethyl-3,3a,4,5,7,7a-hexahydrooxasilolo[5,4-c]pyran-7-yl]buta-2,3-dienyl] acetate
SMILESC=C=C[C@H](OC(C)=O)[C@H]1O[C@H](OCC)C[C@@H]2C[Si](C)(C)O[C@@H]21
InChIInChI=1S/C16H26O5Si/c1-6-8-13(19-11(3)17)16-15-12(10-22(4,5)21-15)9-14(20-16)18-7-2/h8,12-16H,1,7,9-10H2,2-5H3/t12-,13+,14+,15+,16-/m1/s1
InChIKeyBRAPSAYQZWOGHL-OLMNGRFOSA-N
MW326.47 g/mol
LogP2.63
Rot. Bonds5

About [(1S)-1-[(3aS,5S,7R,7aS)-5-ethoxy-2,2-dimethyl-3,3a,4,5,7,7a-hexahydrooxasilolo[5,4-c]pyran-7-yl]buta-2,3-dienyl] acetate

[(1S)-1-[(3aS,5S,7R,7aS)-5-ethoxy-2,2-dimethyl-3,3a,4,5,7,7a-hexahydrooxasilolo[5,4-c]pyran-7-yl]buta-2,3-dienyl] acetate (PubChem CID 10087784) has the molecular formula C16H26O5Si and a molecular weight of 326.47 g/mol. Its IUPAC name is [(1S)-1-[(3aS,5S,7R,7aS)-5-ethoxy-2,2-dimethyl-3,3a,4,5,7,7a-hexahydrooxasilolo[5,4-c]pyran-7-yl]buta-2,3-dienyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(3aS,5S,7R,7aS)-5-ethoxy-2,2-dimethyl-3,3a,4,5,7,7a-hexahydrooxasilolo[5,4-c]pyran-7-yl]buta-2,3-dienyl] acetate
PubChem CID10087784
Molecular FormulaC16H26O5Si
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name[(1S)-1-[(3aS,5S,7R,7aS)-5-ethoxy-2,2-dimethyl-3,3a,4,5,7,7a-hexahydrooxasilolo[5,4-c]pyran-7-yl]buta-2,3-dienyl] acetate
SMILESC=C=C[C@H](OC(C)=O)[C@H]1O[C@H](OCC)C[C@@H]2C[Si](C)(C)O[C@@H]21
InChIInChI=1S/C16H26O5Si/c1-6-8-13(19-11(3)17)16-15-12(10-22(4,5)21-15)9-14(20-16)18-7-2/h8,12-16H,1,7,9-10H2,2-5H3/t12-,13+,14+,15+,16-/m1/s1
InChIKeyBRAPSAYQZWOGHL-OLMNGRFOSA-N
XLogP2.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(3aS,5S,7R,7aS)-5-ethoxy-2,2-dimethyl-3,3a,4,5,7,7a-hexahydrooxasilolo[5,4-c]pyran-7-yl]buta-2,3-dienyl] acetate with MolForge

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Related Compounds

tert-butyl-[[(1R,2S,6S,8R,9S)-3,12-dimethylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane
CID 135003162
[(2R,3S,4R,6S)-3-acetyloxy-2-[(1S)-1-acetyloxybuta-2,3-dienyl]-6-ethoxyoxan-4-yl]methyl acetate
CID 9999209
[(3aR,5S,7R,7aS)-5-ethoxy-3-methylidene-4,5,7,7a-tetrahydro-3aH-furo[2,3-c]pyran-7-yl]methoxy-tert-butyl-dimethylsilane
CID 10520351
[(3Z,3aR,5S,7R,7aS)-5-ethoxy-3-(tributylstannylmethylidene)-4,5,7,7a-tetrahydro-3aH-furo[2,3-c]pyran-7-yl]methoxy-tert-butyl-dimethylsilane
CID 10746394
[(3aR,5S,7R,7aS)-3-methylidene-5-(2-methylprop-2-enoxy)-4,5,7,7a-tetrahydro-3aH-furo[2,3-c]pyran-7-yl]methoxy-tert-butyl-dimethylsilane
CID 10784349
[(3aS,5S,6R,7aS)-5-acetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate
CID 10825894
[(2R)-1-[(2S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4-methyloxan-2-yl]but-3-en-2-yl] acetate
CID 10973169
[(1S,6S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate
CID 11186867
[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]butyl] 2,2-dimethylpropanoate
CID 11510215
[(3Z,3aS,5S,6R,7aS)-5-acetyloxy-3-(tributylstannylmethylidene)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate
CID 14214924
tert-butyl-[[(1R,2S,6R,9S)-3,12-dimethylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane
CID 101687093
[(3aR,5S,7R)-5-ethoxy-3-methylidene-4,5,7,7a-tetrahydro-3aH-furo[2,3-c]pyran-7-yl]methoxy-tert-butyl-dimethylsilane
CID 101699556

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3aS,5S,7R,7aS)-5-ethoxy-2,2-dimethyl-3,3a,4,5,7,7a-hexahydrooxasilolo[5,4-c]pyran-7-yl]buta-2,3-dienyl] acetate?
The IUPAC name of [(1S)-1-[(3aS,5S,7R,7aS)-5-ethoxy-2,2-dimethyl-3,3a,4,5,7,7a-hexahydrooxasilolo[5,4-c]pyran-7-yl]buta-2,3-dienyl] acetate (CID 10087784) is [(1S)-1-[(3aS,5S,7R,7aS)-5-ethoxy-2,2-dimethyl-3,3a,4,5,7,7a-hexahydrooxasilolo[5,4-c]pyran-7-yl]buta-2,3-dienyl] acetate.
What is the SMILES notation for [(1S)-1-[(3aS,5S,7R,7aS)-5-ethoxy-2,2-dimethyl-3,3a,4,5,7,7a-hexahydrooxasilolo[5,4-c]pyran-7-yl]buta-2,3-dienyl] acetate?
The canonical SMILES for [(1S)-1-[(3aS,5S,7R,7aS)-5-ethoxy-2,2-dimethyl-3,3a,4,5,7,7a-hexahydrooxasilolo[5,4-c]pyran-7-yl]buta-2,3-dienyl] acetate is C=C=C[C@H](OC(C)=O)[C@H]1O[C@H](OCC)C[C@@H]2C[Si](C)(C)O[C@@H]21.
What is the InChIKey of [(1S)-1-[(3aS,5S,7R,7aS)-5-ethoxy-2,2-dimethyl-3,3a,4,5,7,7a-hexahydrooxasilolo[5,4-c]pyran-7-yl]buta-2,3-dienyl] acetate?
The InChIKey is BRAPSAYQZWOGHL-OLMNGRFOSA-N. The full InChI is InChI=1S/C16H26O5Si/c1-6-8-13(19-11(3)17)16-15-12(10-22(4,5)21-15)9-14(20-16)18-7-2/h8,12-16H,1,7,9-10H2,2-5H3/t12-,13+,14+,15+,16-/m1/s1.
What are the key properties of [(1S)-1-[(3aS,5S,7R,7aS)-5-ethoxy-2,2-dimethyl-3,3a,4,5,7,7a-hexahydrooxasilolo[5,4-c]pyran-7-yl]buta-2,3-dienyl] acetate?
[(1S)-1-[(3aS,5S,7R,7aS)-5-ethoxy-2,2-dimethyl-3,3a,4,5,7,7a-hexahydrooxasilolo[5,4-c]pyran-7-yl]buta-2,3-dienyl] acetate has a molecular weight of 326.47 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3aS,5S,7R,7aS)-5-ethoxy-2,2-dimethyl-3,3a,4,5,7,7a-hexahydrooxasilolo[5,4-c]pyran-7-yl]buta-2,3-dienyl] acetate is sourced from PubChem (CID 10087784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).