trimethyl-[3-[(1R,3Z,5Z,8S)-3,4,5,6-tetraethyl-8-(3-phenylprop-2-ynyl)cycloocta-3,5-dien-1-yl]prop-1-ynyl]silane

C31H44Si — CID 10623185

IUPACtrimethyl-[3-[(1R,3Z,5Z,8S)-3,4,5,6-tetraethyl-8-(3-phenylprop-2-ynyl)cycloocta-3,5-dien-1-yl]prop-1-ynyl]silane
SMILESCC/C1=C(CC)/C(CC)=C(/CC)C[C@H](CC#C[Si](C)(C)C)[C@@H](CC#Cc2ccccc2)C1
InChIInChI=1S/C31H44Si/c1-8-26-23-28(20-15-19-25-17-13-12-14-18-25)29(21-16-22-32(5,6)7)24-27(9-2)31(11-4)30(26)10-3/h12-14,17-18,28-29H,8-11,20-21,23-24H2,1-7H3/b30-26-,31-27-/t28-,29-/m0/s1
InChIKeyVOIOAPPMYOHKGJ-YIJRQJCMSA-N
MW444.78 g/mol
LogP8.96
Rot. Bonds6

About trimethyl-[3-[(1R,3Z,5Z,8S)-3,4,5,6-tetraethyl-8-(3-phenylprop-2-ynyl)cycloocta-3,5-dien-1-yl]prop-1-ynyl]silane

trimethyl-[3-[(1R,3Z,5Z,8S)-3,4,5,6-tetraethyl-8-(3-phenylprop-2-ynyl)cycloocta-3,5-dien-1-yl]prop-1-ynyl]silane (PubChem CID 10623185) has the molecular formula C31H44Si and a molecular weight of 444.78 g/mol. Its IUPAC name is trimethyl-[3-[(1R,3Z,5Z,8S)-3,4,5,6-tetraethyl-8-(3-phenylprop-2-ynyl)cycloocta-3,5-dien-1-yl]prop-1-ynyl]silane.

Molecular Properties

Compound Nametrimethyl-[3-[(1R,3Z,5Z,8S)-3,4,5,6-tetraethyl-8-(3-phenylprop-2-ynyl)cycloocta-3,5-dien-1-yl]prop-1-ynyl]silane
PubChem CID10623185
Molecular FormulaC31H44Si
Molecular Weight444.78 g/mol
Exact Mass444.32
IUPAC Nametrimethyl-[3-[(1R,3Z,5Z,8S)-3,4,5,6-tetraethyl-8-(3-phenylprop-2-ynyl)cycloocta-3,5-dien-1-yl]prop-1-ynyl]silane
SMILESCC/C1=C(CC)/C(CC)=C(/CC)C[C@H](CC#C[Si](C)(C)C)[C@@H](CC#Cc2ccccc2)C1
InChIInChI=1S/C31H44Si/c1-8-26-23-28(20-15-19-25-17-13-12-14-18-25)29(21-16-22-32(5,6)7)24-27(9-2)31(11-4)30(26)10-3/h12-14,17-18,28-29H,8-11,20-21,23-24H2,1-7H3/b30-26-,31-27-/t28-,29-/m0/s1
InChIKeyVOIOAPPMYOHKGJ-YIJRQJCMSA-N
XLogP8.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.78
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 trimethyl-[3-[(1R,3Z,5Z,8S)-3,4,5,6-tetraethyl-8-(3-phenylprop-2-ynyl)cycloocta-3,5-dien-1-yl]prop-1-ynyl]silane?
The IUPAC name of trimethyl-[3-[(1R,3Z,5Z,8S)-3,4,5,6-tetraethyl-8-(3-phenylprop-2-ynyl)cycloocta-3,5-dien-1-yl]prop-1-ynyl]silane (CID 10623185) is trimethyl-[3-[(1R,3Z,5Z,8S)-3,4,5,6-tetraethyl-8-(3-phenylprop-2-ynyl)cycloocta-3,5-dien-1-yl]prop-1-ynyl]silane.
What is the SMILES notation for trimethyl-[3-[(1R,3Z,5Z,8S)-3,4,5,6-tetraethyl-8-(3-phenylprop-2-ynyl)cycloocta-3,5-dien-1-yl]prop-1-ynyl]silane?
The canonical SMILES for trimethyl-[3-[(1R,3Z,5Z,8S)-3,4,5,6-tetraethyl-8-(3-phenylprop-2-ynyl)cycloocta-3,5-dien-1-yl]prop-1-ynyl]silane is CC/C1=C(CC)/C(CC)=C(/CC)C[C@H](CC#C[Si](C)(C)C)[C@@H](CC#Cc2ccccc2)C1.
What is the InChIKey of trimethyl-[3-[(1R,3Z,5Z,8S)-3,4,5,6-tetraethyl-8-(3-phenylprop-2-ynyl)cycloocta-3,5-dien-1-yl]prop-1-ynyl]silane?
The InChIKey is VOIOAPPMYOHKGJ-YIJRQJCMSA-N. The full InChI is InChI=1S/C31H44Si/c1-8-26-23-28(20-15-19-25-17-13-12-14-18-25)29(21-16-22-32(5,6)7)24-27(9-2)31(11-4)30(26)10-3/h12-14,17-18,28-29H,8-11,20-21,23-24H2,1-7H3/b30-26-,31-27-/t28-,29-/m0/s1.
What are the key properties of trimethyl-[3-[(1R,3Z,5Z,8S)-3,4,5,6-tetraethyl-8-(3-phenylprop-2-ynyl)cycloocta-3,5-dien-1-yl]prop-1-ynyl]silane?
trimethyl-[3-[(1R,3Z,5Z,8S)-3,4,5,6-tetraethyl-8-(3-phenylprop-2-ynyl)cycloocta-3,5-dien-1-yl]prop-1-ynyl]silane has a molecular weight of 444.78 g/mol, XLogP of 8.96, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[(1R,3Z,5Z,8S)-3,4,5,6-tetraethyl-8-(3-phenylprop-2-ynyl)cycloocta-3,5-dien-1-yl]prop-1-ynyl]silane is sourced from PubChem (CID 10623185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).