(1E,6E)-3-methyl-7-[(6S)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1-(2,6,6-trimethylcyclohexen-1-yl)octa-1,6-dien-4-yn-3-ol

C32H56O4Si2 — CID 10370581

IUPAC(1E,6E)-3-methyl-7-[(6S)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1-(2,6,6-trimethylcyclohexen-1-yl)octa-1,6-dien-4-yn-3-ol
SMILESCC1=C(/C=C/C(C)(O)C#C/C=C(\C)[C@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O2)C(C)(C)CCC1
InChIInChI=1S/C32H56O4Si2/c1-23(2)37(24(3)4)34-22-30(35-38(36-37,25(5)6)26(7)8)28(10)17-15-20-32(13,33)21-18-29-27(9)16-14-19-31(29,11)12/h17-18,21,23-26,30,33H,14,16,19,22H2,1-13H3/b21-18+,28-17+/t30-,32?/m1/s1
InChIKeyCVFHLSMXGJZJES-GASHCWHWSA-N
MW560.97 g/mol
LogP8.73
Rot. Bonds7

About (1E,6E)-3-methyl-7-[(6S)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1-(2,6,6-trimethylcyclohexen-1-yl)octa-1,6-dien-4-yn-3-ol

(1E,6E)-3-methyl-7-[(6S)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1-(2,6,6-trimethylcyclohexen-1-yl)octa-1,6-dien-4-yn-3-ol (PubChem CID 10370581) has the molecular formula C32H56O4Si2 and a molecular weight of 560.97 g/mol. Its IUPAC name is (1E,6E)-3-methyl-7-[(6S)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1-(2,6,6-trimethylcyclohexen-1-yl)octa-1,6-dien-4-yn-3-ol.

Molecular Properties

Compound Name(1E,6E)-3-methyl-7-[(6S)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1-(2,6,6-trimethylcyclohexen-1-yl)octa-1,6-dien-4-yn-3-ol
PubChem CID10370581
Molecular FormulaC32H56O4Si2
Molecular Weight560.97 g/mol
Exact Mass560.37
IUPAC Name(1E,6E)-3-methyl-7-[(6S)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1-(2,6,6-trimethylcyclohexen-1-yl)octa-1,6-dien-4-yn-3-ol
SMILESCC1=C(/C=C/C(C)(O)C#C/C=C(\C)[C@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O2)C(C)(C)CCC1
InChIInChI=1S/C32H56O4Si2/c1-23(2)37(24(3)4)34-22-30(35-38(36-37,25(5)6)26(7)8)28(10)17-15-20-32(13,33)21-18-29-27(9)16-14-19-31(29,11)12/h17-18,21,23-26,30,33H,14,16,19,22H2,1-13H3/b21-18+,28-17+/t30-,32?/m1/s1
InChIKeyCVFHLSMXGJZJES-GASHCWHWSA-N
XLogP8.73
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.97
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,6E)-3-methyl-7-[(6S)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1-(2,6,6-trimethylcyclohexen-1-yl)octa-1,6-dien-4-yn-3-ol?
The IUPAC name of (1E,6E)-3-methyl-7-[(6S)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1-(2,6,6-trimethylcyclohexen-1-yl)octa-1,6-dien-4-yn-3-ol (CID 10370581) is (1E,6E)-3-methyl-7-[(6S)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1-(2,6,6-trimethylcyclohexen-1-yl)octa-1,6-dien-4-yn-3-ol.
What is the SMILES notation for (1E,6E)-3-methyl-7-[(6S)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1-(2,6,6-trimethylcyclohexen-1-yl)octa-1,6-dien-4-yn-3-ol?
The canonical SMILES for (1E,6E)-3-methyl-7-[(6S)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1-(2,6,6-trimethylcyclohexen-1-yl)octa-1,6-dien-4-yn-3-ol is CC1=C(/C=C/C(C)(O)C#C/C=C(\C)[C@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O2)C(C)(C)CCC1.
What is the InChIKey of (1E,6E)-3-methyl-7-[(6S)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1-(2,6,6-trimethylcyclohexen-1-yl)octa-1,6-dien-4-yn-3-ol?
The InChIKey is CVFHLSMXGJZJES-GASHCWHWSA-N. The full InChI is InChI=1S/C32H56O4Si2/c1-23(2)37(24(3)4)34-22-30(35-38(36-37,25(5)6)26(7)8)28(10)17-15-20-32(13,33)21-18-29-27(9)16-14-19-31(29,11)12/h17-18,21,23-26,30,33H,14,16,19,22H2,1-13H3/b21-18+,28-17+/t30-,32?/m1/s1.
What are the key properties of (1E,6E)-3-methyl-7-[(6S)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1-(2,6,6-trimethylcyclohexen-1-yl)octa-1,6-dien-4-yn-3-ol?
(1E,6E)-3-methyl-7-[(6S)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1-(2,6,6-trimethylcyclohexen-1-yl)octa-1,6-dien-4-yn-3-ol has a molecular weight of 560.97 g/mol, XLogP of 8.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-3-methyl-7-[(6S)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1-(2,6,6-trimethylcyclohexen-1-yl)octa-1,6-dien-4-yn-3-ol is sourced from PubChem (CID 10370581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).