(4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one

C21H36O5Si — CID 134886650

IUPAC(4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one
SMILESC=CC1OC(=O)O[C@H]2C/C=C\C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[C@H]12
InChIInChI=1S/C21H36O5Si/c1-8-18-20-19(26-21(22)25-18)12-10-9-11-17(24-20)13-23-27(14(2)3,15(4)5)16(6)7/h8-10,14-20H,1,11-13H2,2-7H3/b10-9-/t17-,18?,19-,20+/m0/s1
InChIKeyJXJKUMKAHLOFRD-CPNZKDLFSA-N
MW396.60 g/mol
LogP5.37
Rot. Bonds7

About (4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one

(4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one (PubChem CID 134886650) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is (4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one.

Molecular Properties

Compound Name(4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one
PubChem CID134886650
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Name(4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one
SMILESC=CC1OC(=O)O[C@H]2C/C=C\C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[C@H]12
InChIInChI=1S/C21H36O5Si/c1-8-18-20-19(26-21(22)25-18)12-10-9-11-17(24-20)13-23-27(14(2)3,15(4)5)16(6)7/h8-10,14-20H,1,11-13H2,2-7H3/b10-9-/t17-,18?,19-,20+/m0/s1
InChIKeyJXJKUMKAHLOFRD-CPNZKDLFSA-N
XLogP5.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 55.37
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'}

Analyze (4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one with MolForge

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Related Compounds

[(E,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-triethylsilyloxybut-2-enyl] methyl carbonate
CID 135014807
[(4S,6R,9R)-4-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-yl]oxy-tert-butyl-dimethylsilane
CID 10595242
(4R,4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one
CID 10862200
[(2R,6E,8E)-9-[(4R,6S)-6-[(2Z,4E,6S,8E)-6-(2-methoxypropan-2-yloxy)-9-tributylstannylnona-2,4,8-trienyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-tri(propan-2-yl)silane
CID 11378013
tert-butyl-[(2R,3S,4S,5S)-4-(methoxymethoxy)-2,5-bis[(E)-prop-1-enyl]oxolan-3-yl]oxy-dimethylsilane
CID 11782845
[(2R,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-propoxy-3,6-dihydro-2H-pyran-3-yl] methyl carbonate
CID 12193234
[(2S,3S,4aS,5R,8aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-yl]oxy-tert-butyl-dimethylsilane
CID 12987025
methyl (Z)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate
CID 25058806
[(1Z,3R)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate
CID 25058808
(2R)-2-[(Z)-2-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-2,3-dihydropyran-6-one
CID 25058809
[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(1-ethoxyethoxy)-3,6-dihydro-2H-pyran-3-yl] methyl carbonate
CID 49871788
[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2-ethoxyethoxy)-3,6-dihydro-2H-pyran-3-yl] methyl carbonate
CID 102053536

Frequently Asked Questions

What is the IUPAC name of (4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one?
The IUPAC name of (4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one (CID 134886650) is (4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one.
What is the SMILES notation for (4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one?
The canonical SMILES for (4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one is C=CC1OC(=O)O[C@H]2C/C=C\C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[C@H]12.
What is the InChIKey of (4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one?
The InChIKey is JXJKUMKAHLOFRD-CPNZKDLFSA-N. The full InChI is InChI=1S/C21H36O5Si/c1-8-18-20-19(26-21(22)25-18)12-10-9-11-17(24-20)13-23-27(14(2)3,15(4)5)16(6)7/h8-10,14-20H,1,11-13H2,2-7H3/b10-9-/t17-,18?,19-,20+/m0/s1.
What are the key properties of (4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one?
(4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one has a molecular weight of 396.60 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,8Z,10aS)-4-ethenyl-6-[tri(propan-2-yl)silyloxymethyl]-4,4a,6,7,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-2-one is sourced from PubChem (CID 134886650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).