4-[3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one

C25H46O4Si — CID 78077109

IUPAC4-[3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one
SMILESCOC1(O[Si](C(C)C)(C(C)C)C(C)C)OC=C2C(CCC(C)=O)C(C)CCC2C1C
InChIInChI=1S/C25H46O4Si/c1-16(2)30(17(3)4,18(5)6)29-25(27-10)21(9)23-13-11-19(7)22(14-12-20(8)26)24(23)15-28-25/h15-19,21-23H,11-14H2,1-10H3
InChIKeyIUWZCKFPROWCCV-UHFFFAOYSA-N
MW438.73 g/mol
LogP7.06
Rot. Bonds9

About 4-[3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one

4-[3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one (PubChem CID 78077109) has the molecular formula C25H46O4Si and a molecular weight of 438.73 g/mol. Its IUPAC name is 4-[3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one
PubChem CID78077109
Molecular FormulaC25H46O4Si
Molecular Weight438.73 g/mol
Exact Mass438.32
IUPAC Name4-[3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one
SMILESCOC1(O[Si](C(C)C)(C(C)C)C(C)C)OC=C2C(CCC(C)=O)C(C)CCC2C1C
InChIInChI=1S/C25H46O4Si/c1-16(2)30(17(3)4,18(5)6)29-25(27-10)21(9)23-13-11-19(7)22(14-12-20(8)26)24(23)15-28-25/h15-19,21-23H,11-14H2,1-10H3
InChIKeyIUWZCKFPROWCCV-UHFFFAOYSA-N
XLogP7.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.73
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?
The IUPAC name of 4-[3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one (CID 78077109) is 4-[3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one.
What is the SMILES notation for 4-[3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?
The canonical SMILES for 4-[3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one is COC1(O[Si](C(C)C)(C(C)C)C(C)C)OC=C2C(CCC(C)=O)C(C)CCC2C1C.
What is the InChIKey of 4-[3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?
The InChIKey is IUWZCKFPROWCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4Si/c1-16(2)30(17(3)4,18(5)6)29-25(27-10)21(9)23-13-11-19(7)22(14-12-20(8)26)24(23)15-28-25/h15-19,21-23H,11-14H2,1-10H3.
What are the key properties of 4-[3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?
4-[3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one has a molecular weight of 438.73 g/mol, XLogP of 7.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4,7-dimethyl-3-tri(propan-2-yl)silyloxy-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one is sourced from PubChem (CID 78077109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).