[(7R,8S)-8-[(E)-but-2-enyl]-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-3-yl]oxy-tri(propan-2-yl)silane

C25H46O3Si — CID 71466738

IUPAC[(7R,8S)-8-[(E)-but-2-enyl]-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-3-yl]oxy-tri(propan-2-yl)silane
SMILESC/C=C/C[C@@H]1C2=COC(OC)(O[Si](C(C)C)(C(C)C)C(C)C)C(C)C2CC[C@H]1C
InChIInChI=1S/C25H46O3Si/c1-11-12-13-22-20(8)14-15-23-21(9)25(26-10,27-16-24(22)23)28-29(17(2)3,18(4)5)19(6)7/h11-12,16-23H,13-15H2,1-10H3/b12-11+/t20-,21?,22+,23?,25?/m1/s1
InChIKeyDOYUSBPBNBCUEG-GIXTYORISA-N
MW422.73 g/mol
LogP7.66
Rot. Bonds8

About [(7R,8S)-8-[(E)-but-2-enyl]-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-3-yl]oxy-tri(propan-2-yl)silane

[(7R,8S)-8-[(E)-but-2-enyl]-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-3-yl]oxy-tri(propan-2-yl)silane (PubChem CID 71466738) has the molecular formula C25H46O3Si and a molecular weight of 422.73 g/mol. Its IUPAC name is [(7R,8S)-8-[(E)-but-2-enyl]-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-3-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(7R,8S)-8-[(E)-but-2-enyl]-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-3-yl]oxy-tri(propan-2-yl)silane
PubChem CID71466738
Molecular FormulaC25H46O3Si
Molecular Weight422.73 g/mol
Exact Mass422.32
IUPAC Name[(7R,8S)-8-[(E)-but-2-enyl]-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-3-yl]oxy-tri(propan-2-yl)silane
SMILESC/C=C/C[C@@H]1C2=COC(OC)(O[Si](C(C)C)(C(C)C)C(C)C)C(C)C2CC[C@H]1C
InChIInChI=1S/C25H46O3Si/c1-11-12-13-22-20(8)14-15-23-21(9)25(26-10,27-16-24(22)23)28-29(17(2)3,18(4)5)19(6)7/h11-12,16-23H,13-15H2,1-10H3/b12-11+/t20-,21?,22+,23?,25?/m1/s1
InChIKeyDOYUSBPBNBCUEG-GIXTYORISA-N
XLogP7.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.73
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7R,8S)-8-[(E)-but-2-enyl]-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-3-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(7R,8S)-8-[(E)-but-2-enyl]-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-3-yl]oxy-tri(propan-2-yl)silane (CID 71466738) is [(7R,8S)-8-[(E)-but-2-enyl]-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-3-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(7R,8S)-8-[(E)-but-2-enyl]-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-3-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(7R,8S)-8-[(E)-but-2-enyl]-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-3-yl]oxy-tri(propan-2-yl)silane is C/C=C/C[C@@H]1C2=COC(OC)(O[Si](C(C)C)(C(C)C)C(C)C)C(C)C2CC[C@H]1C.
What is the InChIKey of [(7R,8S)-8-[(E)-but-2-enyl]-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-3-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is DOYUSBPBNBCUEG-GIXTYORISA-N. The full InChI is InChI=1S/C25H46O3Si/c1-11-12-13-22-20(8)14-15-23-21(9)25(26-10,27-16-24(22)23)28-29(17(2)3,18(4)5)19(6)7/h11-12,16-23H,13-15H2,1-10H3/b12-11+/t20-,21?,22+,23?,25?/m1/s1.
What are the key properties of [(7R,8S)-8-[(E)-but-2-enyl]-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-3-yl]oxy-tri(propan-2-yl)silane?
[(7R,8S)-8-[(E)-but-2-enyl]-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-3-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 422.73 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8S)-8-[(E)-but-2-enyl]-3-methoxy-4,7-dimethyl-4,4a,5,6,7,8-hexahydroisochromen-3-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 71466738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).