[3-methoxy-5,6,8-trimethyl-8-[(4R,8S,12S)-4,8,12,13-tetramethyltetradecyl]-2-trimethylsilyl-1,2,4a,9,10,10b-hexahydropyrano[3,2-f]chromen-3-yl]oxy-trimethylsilane

C40H76O4Si2 — CID 134938179

IUPAC[3-methoxy-5,6,8-trimethyl-8-[(4R,8S,12S)-4,8,12,13-tetramethyltetradecyl]-2-trimethylsilyl-1,2,4a,9,10,10b-hexahydropyrano[3,2-f]chromen-3-yl]oxy-trimethylsilane
SMILESCOC1(O[Si](C)(C)C)OC2C(C)=C(C)C3=C(CCC(C)(CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C(C)C)O3)C2CC1[Si](C)(C)C
InChIInChI=1S/C40H76O4Si2/c1-28(2)31(5)23-17-21-29(3)19-16-20-30(4)22-18-25-39(8)26-24-34-35-27-36(45(10,11)12)40(41-9,44-46(13,14)15)43-38(35)33(7)32(6)37(34)42-39/h28-31,35-36,38H,16-27H2,1-15H3/t29-,30+,31-,35?,36?,38?,39?,40?/m0/s1
InChIKeyMHZKCZXZEYIIOS-XIIIGQKXSA-N
MW677.22 g/mol
LogP12.50
Rot. Bonds17

About [3-methoxy-5,6,8-trimethyl-8-[(4R,8S,12S)-4,8,12,13-tetramethyltetradecyl]-2-trimethylsilyl-1,2,4a,9,10,10b-hexahydropyrano[3,2-f]chromen-3-yl]oxy-trimethylsilane

[3-methoxy-5,6,8-trimethyl-8-[(4R,8S,12S)-4,8,12,13-tetramethyltetradecyl]-2-trimethylsilyl-1,2,4a,9,10,10b-hexahydropyrano[3,2-f]chromen-3-yl]oxy-trimethylsilane (PubChem CID 134938179) has the molecular formula C40H76O4Si2 and a molecular weight of 677.22 g/mol. Its IUPAC name is [3-methoxy-5,6,8-trimethyl-8-[(4R,8S,12S)-4,8,12,13-tetramethyltetradecyl]-2-trimethylsilyl-1,2,4a,9,10,10b-hexahydropyrano[3,2-f]chromen-3-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[3-methoxy-5,6,8-trimethyl-8-[(4R,8S,12S)-4,8,12,13-tetramethyltetradecyl]-2-trimethylsilyl-1,2,4a,9,10,10b-hexahydropyrano[3,2-f]chromen-3-yl]oxy-trimethylsilane
PubChem CID134938179
Molecular FormulaC40H76O4Si2
Molecular Weight677.22 g/mol
Exact Mass676.53
IUPAC Name[3-methoxy-5,6,8-trimethyl-8-[(4R,8S,12S)-4,8,12,13-tetramethyltetradecyl]-2-trimethylsilyl-1,2,4a,9,10,10b-hexahydropyrano[3,2-f]chromen-3-yl]oxy-trimethylsilane
SMILESCOC1(O[Si](C)(C)C)OC2C(C)=C(C)C3=C(CCC(C)(CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C(C)C)O3)C2CC1[Si](C)(C)C
InChIInChI=1S/C40H76O4Si2/c1-28(2)31(5)23-17-21-29(3)19-16-20-30(4)22-18-25-39(8)26-24-34-35-27-36(45(10,11)12)40(41-9,44-46(13,14)15)43-38(35)33(7)32(6)37(34)42-39/h28-31,35-36,38H,16-27H2,1-15H3/t29-,30+,31-,35?,36?,38?,39?,40?/m0/s1
InChIKeyMHZKCZXZEYIIOS-XIIIGQKXSA-N
XLogP12.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.22
LogP ≤ 512.50
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 [3-methoxy-5,6,8-trimethyl-8-[(4R,8S,12S)-4,8,12,13-tetramethyltetradecyl]-2-trimethylsilyl-1,2,4a,9,10,10b-hexahydropyrano[3,2-f]chromen-3-yl]oxy-trimethylsilane?
The IUPAC name of [3-methoxy-5,6,8-trimethyl-8-[(4R,8S,12S)-4,8,12,13-tetramethyltetradecyl]-2-trimethylsilyl-1,2,4a,9,10,10b-hexahydropyrano[3,2-f]chromen-3-yl]oxy-trimethylsilane (CID 134938179) is [3-methoxy-5,6,8-trimethyl-8-[(4R,8S,12S)-4,8,12,13-tetramethyltetradecyl]-2-trimethylsilyl-1,2,4a,9,10,10b-hexahydropyrano[3,2-f]chromen-3-yl]oxy-trimethylsilane.
What is the SMILES notation for [3-methoxy-5,6,8-trimethyl-8-[(4R,8S,12S)-4,8,12,13-tetramethyltetradecyl]-2-trimethylsilyl-1,2,4a,9,10,10b-hexahydropyrano[3,2-f]chromen-3-yl]oxy-trimethylsilane?
The canonical SMILES for [3-methoxy-5,6,8-trimethyl-8-[(4R,8S,12S)-4,8,12,13-tetramethyltetradecyl]-2-trimethylsilyl-1,2,4a,9,10,10b-hexahydropyrano[3,2-f]chromen-3-yl]oxy-trimethylsilane is COC1(O[Si](C)(C)C)OC2C(C)=C(C)C3=C(CCC(C)(CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C(C)C)O3)C2CC1[Si](C)(C)C.
What is the InChIKey of [3-methoxy-5,6,8-trimethyl-8-[(4R,8S,12S)-4,8,12,13-tetramethyltetradecyl]-2-trimethylsilyl-1,2,4a,9,10,10b-hexahydropyrano[3,2-f]chromen-3-yl]oxy-trimethylsilane?
The InChIKey is MHZKCZXZEYIIOS-XIIIGQKXSA-N. The full InChI is InChI=1S/C40H76O4Si2/c1-28(2)31(5)23-17-21-29(3)19-16-20-30(4)22-18-25-39(8)26-24-34-35-27-36(45(10,11)12)40(41-9,44-46(13,14)15)43-38(35)33(7)32(6)37(34)42-39/h28-31,35-36,38H,16-27H2,1-15H3/t29-,30+,31-,35?,36?,38?,39?,40?/m0/s1.
What are the key properties of [3-methoxy-5,6,8-trimethyl-8-[(4R,8S,12S)-4,8,12,13-tetramethyltetradecyl]-2-trimethylsilyl-1,2,4a,9,10,10b-hexahydropyrano[3,2-f]chromen-3-yl]oxy-trimethylsilane?
[3-methoxy-5,6,8-trimethyl-8-[(4R,8S,12S)-4,8,12,13-tetramethyltetradecyl]-2-trimethylsilyl-1,2,4a,9,10,10b-hexahydropyrano[3,2-f]chromen-3-yl]oxy-trimethylsilane has a molecular weight of 677.22 g/mol, XLogP of 12.50, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-5,6,8-trimethyl-8-[(4R,8S,12S)-4,8,12,13-tetramethyltetradecyl]-2-trimethylsilyl-1,2,4a,9,10,10b-hexahydropyrano[3,2-f]chromen-3-yl]oxy-trimethylsilane is sourced from PubChem (CID 134938179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).