(5R)-5-[(Z,1S)-1-methoxy-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde

C27H42O2Si — CID 10502569

IUPAC(5R)-5-[(Z,1S)-1-methoxy-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde
SMILESCO[C@H](C#C/C=C\C#C[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CCC(C)=C(C=O)C1(C)C
InChIInChI=1S/C27H42O2Si/c1-20(2)30(21(3)4,22(5)6)18-14-12-11-13-15-26(29-10)24-17-16-23(7)25(19-28)27(24,8)9/h11-12,19-22,24,26H,16-17H2,1-10H3/b12-11-/t24-,26+/m0/s1
InChIKeyXPUJXVZGLCDTIB-RSBZSLPRSA-N
MW426.72 g/mol
LogP6.73
Rot. Bonds6

About (5R)-5-[(Z,1S)-1-methoxy-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde

(5R)-5-[(Z,1S)-1-methoxy-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde (PubChem CID 10502569) has the molecular formula C27H42O2Si and a molecular weight of 426.72 g/mol. Its IUPAC name is (5R)-5-[(Z,1S)-1-methoxy-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(5R)-5-[(Z,1S)-1-methoxy-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde
PubChem CID10502569
Molecular FormulaC27H42O2Si
Molecular Weight426.72 g/mol
Exact Mass426.30
IUPAC Name(5R)-5-[(Z,1S)-1-methoxy-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde
SMILESCO[C@H](C#C/C=C\C#C[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CCC(C)=C(C=O)C1(C)C
InChIInChI=1S/C27H42O2Si/c1-20(2)30(21(3)4,22(5)6)18-14-12-11-13-15-26(29-10)24-17-16-23(7)25(19-28)27(24,8)9/h11-12,19-22,24,26H,16-17H2,1-10H3/b12-11-/t24-,26+/m0/s1
InChIKeyXPUJXVZGLCDTIB-RSBZSLPRSA-N
XLogP6.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.72
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (5R)-5-[(Z,1S)-1-methoxy-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde?
The IUPAC name of (5R)-5-[(Z,1S)-1-methoxy-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde (CID 10502569) is (5R)-5-[(Z,1S)-1-methoxy-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (5R)-5-[(Z,1S)-1-methoxy-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde?
The canonical SMILES for (5R)-5-[(Z,1S)-1-methoxy-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde 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(C=O)C1(C)C.
What is the InChIKey of (5R)-5-[(Z,1S)-1-methoxy-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde?
The InChIKey is XPUJXVZGLCDTIB-RSBZSLPRSA-N. The full InChI is InChI=1S/C27H42O2Si/c1-20(2)30(21(3)4,22(5)6)18-14-12-11-13-15-26(29-10)24-17-16-23(7)25(19-28)27(24,8)9/h11-12,19-22,24,26H,16-17H2,1-10H3/b12-11-/t24-,26+/m0/s1.
What are the key properties of (5R)-5-[(Z,1S)-1-methoxy-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde?
(5R)-5-[(Z,1S)-1-methoxy-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde has a molecular weight of 426.72 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(Z,1S)-1-methoxy-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 10502569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).