1-[(1S,2R,3R,8R,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone

C25H42O4Si — CID 102448857

IUPAC1-[(1S,2R,3R,8R,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone
SMILESCCOC1=C2[C@H]([C@@H]3O[C@@H]2C/C(C)=C\CC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](C(C)=O)CC1
InChIInChI=1S/C25H42O4Si/c1-9-27-19-14-13-18(17(3)26)22-23(19)21-15-16(2)11-10-12-20(24(22)28-21)29-30(7,8)25(4,5)6/h11,18,20-22,24H,9-10,12-15H2,1-8H3/b16-11-/t18-,20-,21+,22+,24+/m0/s1
InChIKeyFWHDCCRGNFDBGC-KLUUMJSMSA-N
MW434.69 g/mol
LogP6.18
Rot. Bonds5

About 1-[(1S,2R,3R,8R,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone

1-[(1S,2R,3R,8R,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone (PubChem CID 102448857) has the molecular formula C25H42O4Si and a molecular weight of 434.69 g/mol. Its IUPAC name is 1-[(1S,2R,3R,8R,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,3R,8R,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone
PubChem CID102448857
Molecular FormulaC25H42O4Si
Molecular Weight434.69 g/mol
Exact Mass434.29
IUPAC Name1-[(1S,2R,3R,8R,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone
SMILESCCOC1=C2[C@H]([C@@H]3O[C@@H]2C/C(C)=C\CC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](C(C)=O)CC1
InChIInChI=1S/C25H42O4Si/c1-9-27-19-14-13-18(17(3)26)22-23(19)21-15-16(2)11-10-12-20(24(22)28-21)29-30(7,8)25(4,5)6/h11,18,20-22,24H,9-10,12-15H2,1-8H3/b16-11-/t18-,20-,21+,22+,24+/m0/s1
InChIKeyFWHDCCRGNFDBGC-KLUUMJSMSA-N
XLogP6.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.69
LogP ≤ 56.18
H-Bond Donors ≤ 50
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

1-[(1R,2S,3S,7S,8R,10Z,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10-dimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-3-yl]ethanone
CID 11704749
1-[(1R,2R,3S,8R,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone
CID 16007267
1-[(1R,2S,3S,7S,8R,10Z,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-3-yl]ethanone
CID 49844977
1-[(1R,2R,3S,8R,10E,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone
CID 50941200
(1R,3S,4aR,7aS,8R,8aR)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4a,5,6,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-8-carbaldehyde
CID 53465584
(1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
CID 11327565
(1R,3S,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
CID 11327626
(3aR,8R,8aR,8bS)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione
CID 12992197
1-[(1R,2R,8R,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone
CID 16007266
(1R,2S,6R,7R,8R,9S,12E)-9-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-3-one
CID 50941202
tert-butyl-[[(1R,6S,7R,8R,9S,12E)-3-ethoxy-13-methyl-6-prop-1-en-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-2,12-dien-9-yl]oxy]-dimethylsilane
CID 71528534
(3aS,6R,8aS,8bR)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione
CID 101187025

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R,8R,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone?
The IUPAC name of 1-[(1S,2R,3R,8R,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone (CID 102448857) is 1-[(1S,2R,3R,8R,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,3R,8R,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,3R,8R,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone is CCOC1=C2[C@H]([C@@H]3O[C@@H]2C/C(C)=C\CC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](C(C)=O)CC1.
What is the InChIKey of 1-[(1S,2R,3R,8R,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone?
The InChIKey is FWHDCCRGNFDBGC-KLUUMJSMSA-N. The full InChI is InChI=1S/C25H42O4Si/c1-9-27-19-14-13-18(17(3)26)22-23(19)21-15-16(2)11-10-12-20(24(22)28-21)29-30(7,8)25(4,5)6/h11,18,20-22,24H,9-10,12-15H2,1-8H3/b16-11-/t18-,20-,21+,22+,24+/m0/s1.
What are the key properties of 1-[(1S,2R,3R,8R,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone?
1-[(1S,2R,3R,8R,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone has a molecular weight of 434.69 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R,8R,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethoxy-10-methyl-15-oxatricyclo[6.6.1.02,7]pentadeca-6,10-dien-3-yl]ethanone is sourced from PubChem (CID 102448857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).