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

C25H42O4Si — CID 11704749

IUPAC1-[(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
SMILESCOC1=C(C)C[C@H](C(C)=O)[C@H]2[C@H]3O[C@H](C/C(C)=C\CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H]12
InChIInChI=1S/C25H42O4Si/c1-15-11-10-12-19(29-30(8,9)25(4,5)6)24-21-18(17(3)26)14-16(2)23(27-7)22(21)20(13-15)28-24/h11,18-22,24H,10,12-14H2,1-9H3/b15-11-/t18-,19-,20-,21-,22-,24+/m1/s1
InChIKeyGXOUPIHKQUYMSO-XYJOFJLFSA-N
MW434.69 g/mol
LogP6.04
Rot. Bonds4

About 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

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 (PubChem CID 11704749) has the molecular formula C25H42O4Si and a molecular weight of 434.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID11704749
Molecular FormulaC25H42O4Si
Molecular Weight434.69 g/mol
Exact Mass434.29
IUPAC Name1-[(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
SMILESCOC1=C(C)C[C@H](C(C)=O)[C@H]2[C@H]3O[C@H](C/C(C)=C\CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H]12
InChIInChI=1S/C25H42O4Si/c1-15-11-10-12-19(29-30(8,9)25(4,5)6)24-21-18(17(3)26)14-16(2)23(27-7)22(21)20(13-15)28-24/h11,18-22,24H,10,12-14H2,1-9H3/b15-11-/t18-,19-,20-,21-,22-,24+/m1/s1
InChIKeyGXOUPIHKQUYMSO-XYJOFJLFSA-N
XLogP6.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.69
LogP ≤ 56.04
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1=C(C)C[C@H](C(C)=O)[C@H]2[C@H]3O[C@H](C/C(C)=C\CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is GXOUPIHKQUYMSO-XYJOFJLFSA-N. The full InChI is InChI=1S/C25H42O4Si/c1-15-11-10-12-19(29-30(8,9)25(4,5)6)24-21-18(17(3)26)14-16(2)23(27-7)22(21)20(13-15)28-24/h11,18-22,24H,10,12-14H2,1-9H3/b15-11-/t18-,19-,20-,21-,22-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 434.69 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11704749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).