[(Z,7S)-7-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-methoxyhept-3-en-1,5-diynyl]-tri(propan-2-yl)silane

C32H52O3Si — CID 10697109

IUPAC[(Z,7S)-7-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-methoxyhept-3-en-1,5-diynyl]-tri(propan-2-yl)silane
SMILESCO[C@H](C#C/C=C\C#C[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CCC(C)=C(C2OCC(C)(C)CO2)C1(C)C
InChIInChI=1S/C32H52O3Si/c1-23(2)36(24(3)4,25(5)6)20-16-14-13-15-17-28(33-12)27-19-18-26(7)29(32(27,10)11)30-34-21-31(8,9)22-35-30/h13-14,23-25,27-28,30H,18-19,21-22H2,1-12H3/b14-13-/t27-,28+/m0/s1
InChIKeyIHNZIPNVLDQGGX-VIOIWAGUSA-N
MW512.85 g/mol
LogP7.93
Rot. Bonds6

About [(Z,7S)-7-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-methoxyhept-3-en-1,5-diynyl]-tri(propan-2-yl)silane

[(Z,7S)-7-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-methoxyhept-3-en-1,5-diynyl]-tri(propan-2-yl)silane (PubChem CID 10697109) has the molecular formula C32H52O3Si and a molecular weight of 512.85 g/mol. Its IUPAC name is [(Z,7S)-7-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-methoxyhept-3-en-1,5-diynyl]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(Z,7S)-7-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-methoxyhept-3-en-1,5-diynyl]-tri(propan-2-yl)silane
PubChem CID10697109
Molecular FormulaC32H52O3Si
Molecular Weight512.85 g/mol
Exact Mass512.37
IUPAC Name[(Z,7S)-7-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-methoxyhept-3-en-1,5-diynyl]-tri(propan-2-yl)silane
SMILESCO[C@H](C#C/C=C\C#C[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CCC(C)=C(C2OCC(C)(C)CO2)C1(C)C
InChIInChI=1S/C32H52O3Si/c1-23(2)36(24(3)4,25(5)6)20-16-14-13-15-17-28(33-12)27-19-18-26(7)29(32(27,10)11)30-34-21-31(8,9)22-35-30/h13-14,23-25,27-28,30H,18-19,21-22H2,1-12H3/b14-13-/t27-,28+/m0/s1
InChIKeyIHNZIPNVLDQGGX-VIOIWAGUSA-N
XLogP7.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.85
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z,7S)-7-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-methoxyhept-3-en-1,5-diynyl]-tri(propan-2-yl)silane?
The IUPAC name of [(Z,7S)-7-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-methoxyhept-3-en-1,5-diynyl]-tri(propan-2-yl)silane (CID 10697109) is [(Z,7S)-7-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-methoxyhept-3-en-1,5-diynyl]-tri(propan-2-yl)silane.
What is the SMILES notation for [(Z,7S)-7-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-methoxyhept-3-en-1,5-diynyl]-tri(propan-2-yl)silane?
The canonical SMILES for [(Z,7S)-7-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-methoxyhept-3-en-1,5-diynyl]-tri(propan-2-yl)silane is CO[C@H](C#C/C=C\C#C[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CCC(C)=C(C2OCC(C)(C)CO2)C1(C)C.
What is the InChIKey of [(Z,7S)-7-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-methoxyhept-3-en-1,5-diynyl]-tri(propan-2-yl)silane?
The InChIKey is IHNZIPNVLDQGGX-VIOIWAGUSA-N. The full InChI is InChI=1S/C32H52O3Si/c1-23(2)36(24(3)4,25(5)6)20-16-14-13-15-17-28(33-12)27-19-18-26(7)29(32(27,10)11)30-34-21-31(8,9)22-35-30/h13-14,23-25,27-28,30H,18-19,21-22H2,1-12H3/b14-13-/t27-,28+/m0/s1.
What are the key properties of [(Z,7S)-7-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-methoxyhept-3-en-1,5-diynyl]-tri(propan-2-yl)silane?
[(Z,7S)-7-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-methoxyhept-3-en-1,5-diynyl]-tri(propan-2-yl)silane has a molecular weight of 512.85 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,7S)-7-[(1R)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-yl]-7-methoxyhept-3-en-1,5-diynyl]-tri(propan-2-yl)silane is sourced from PubChem (CID 10697109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).