(1E,5S,6S,7E,9E)-2,6-dimethyl-13-oxo-5-tri(propan-2-yl)silyloxycyclopentadeca-1,7,9-triene-1-carbaldehyde

C27H46O3Si — CID 10837120

IUPAC(1E,5S,6S,7E,9E)-2,6-dimethyl-13-oxo-5-tri(propan-2-yl)silyloxycyclopentadeca-1,7,9-triene-1-carbaldehyde
SMILESC/C1=C(\C=O)CCC(=O)CC/C=C/C=C/[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC1
InChIInChI=1S/C27H46O3Si/c1-20(2)31(21(3)4,22(5)6)30-27-18-15-23(7)25(19-28)16-17-26(29)14-12-10-9-11-13-24(27)8/h9-11,13,19-22,24,27H,12,14-18H2,1-8H3/b10-9+,13-11+,25-23+/t24-,27-/m0/s1
InChIKeyDIMXBKVIAIGROK-WTPLVCPESA-N
MW446.75 g/mol
LogP7.73
Rot. Bonds6

About (1E,5S,6S,7E,9E)-2,6-dimethyl-13-oxo-5-tri(propan-2-yl)silyloxycyclopentadeca-1,7,9-triene-1-carbaldehyde

(1E,5S,6S,7E,9E)-2,6-dimethyl-13-oxo-5-tri(propan-2-yl)silyloxycyclopentadeca-1,7,9-triene-1-carbaldehyde (PubChem CID 10837120) has the molecular formula C27H46O3Si and a molecular weight of 446.75 g/mol. Its IUPAC name is (1E,5S,6S,7E,9E)-2,6-dimethyl-13-oxo-5-tri(propan-2-yl)silyloxycyclopentadeca-1,7,9-triene-1-carbaldehyde.

Molecular Properties

Compound Name(1E,5S,6S,7E,9E)-2,6-dimethyl-13-oxo-5-tri(propan-2-yl)silyloxycyclopentadeca-1,7,9-triene-1-carbaldehyde
PubChem CID10837120
Molecular FormulaC27H46O3Si
Molecular Weight446.75 g/mol
Exact Mass446.32
IUPAC Name(1E,5S,6S,7E,9E)-2,6-dimethyl-13-oxo-5-tri(propan-2-yl)silyloxycyclopentadeca-1,7,9-triene-1-carbaldehyde
SMILESC/C1=C(\C=O)CCC(=O)CC/C=C/C=C/[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC1
InChIInChI=1S/C27H46O3Si/c1-20(2)31(21(3)4,22(5)6)30-27-18-15-23(7)25(19-28)16-17-26(29)14-12-10-9-11-13-24(27)8/h9-11,13,19-22,24,27H,12,14-18H2,1-8H3/b10-9+,13-11+,25-23+/t24-,27-/m0/s1
InChIKeyDIMXBKVIAIGROK-WTPLVCPESA-N
XLogP7.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.75
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1E,5S,6S,7E,9E)-2,6-dimethyl-13-oxo-5-tri(propan-2-yl)silyloxycyclopentadeca-1,7,9-triene-1-carbaldehyde with MolForge

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Launch Full Analysis

Related Compounds

(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienal
CID 24886641
(8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxododeca-8,10-dienal
CID 134973762
(2S,3S,4S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-6,8-dienal
CID 135013444
(2E,4R,5S,6S,8E)-2,4,6,8-tetramethyl-5-triethylsilyloxyundeca-2,8,10-trienal
CID 135015019
(2E,4E,6E,8E,10E)-2,7,11-trimethyl-12-oxo-13-[(4R)-2,6,6-trimethyl-4-triethylsilyloxycyclohexen-1-yl]trideca-2,4,6,8,10-pentaenal
CID 10480975
(1E,5S,6S,7E,9Z)-2,6-dimethyl-13-oxo-5-tri(propan-2-yl)silyloxycyclopentadeca-1,7,9-triene-1-carbaldehyde
CID 10813295
(2R,4S,8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxododeca-8,10-dienal
CID 11610026
(2E,4E)-5-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienal
CID 72198637

Frequently Asked Questions

What is the IUPAC name of (1E,5S,6S,7E,9E)-2,6-dimethyl-13-oxo-5-tri(propan-2-yl)silyloxycyclopentadeca-1,7,9-triene-1-carbaldehyde?
The IUPAC name of (1E,5S,6S,7E,9E)-2,6-dimethyl-13-oxo-5-tri(propan-2-yl)silyloxycyclopentadeca-1,7,9-triene-1-carbaldehyde (CID 10837120) is (1E,5S,6S,7E,9E)-2,6-dimethyl-13-oxo-5-tri(propan-2-yl)silyloxycyclopentadeca-1,7,9-triene-1-carbaldehyde.
What is the SMILES notation for (1E,5S,6S,7E,9E)-2,6-dimethyl-13-oxo-5-tri(propan-2-yl)silyloxycyclopentadeca-1,7,9-triene-1-carbaldehyde?
The canonical SMILES for (1E,5S,6S,7E,9E)-2,6-dimethyl-13-oxo-5-tri(propan-2-yl)silyloxycyclopentadeca-1,7,9-triene-1-carbaldehyde is C/C1=C(\C=O)CCC(=O)CC/C=C/C=C/[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC1.
What is the InChIKey of (1E,5S,6S,7E,9E)-2,6-dimethyl-13-oxo-5-tri(propan-2-yl)silyloxycyclopentadeca-1,7,9-triene-1-carbaldehyde?
The InChIKey is DIMXBKVIAIGROK-WTPLVCPESA-N. The full InChI is InChI=1S/C27H46O3Si/c1-20(2)31(21(3)4,22(5)6)30-27-18-15-23(7)25(19-28)16-17-26(29)14-12-10-9-11-13-24(27)8/h9-11,13,19-22,24,27H,12,14-18H2,1-8H3/b10-9+,13-11+,25-23+/t24-,27-/m0/s1.
What are the key properties of (1E,5S,6S,7E,9E)-2,6-dimethyl-13-oxo-5-tri(propan-2-yl)silyloxycyclopentadeca-1,7,9-triene-1-carbaldehyde?
(1E,5S,6S,7E,9E)-2,6-dimethyl-13-oxo-5-tri(propan-2-yl)silyloxycyclopentadeca-1,7,9-triene-1-carbaldehyde has a molecular weight of 446.75 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5S,6S,7E,9E)-2,6-dimethyl-13-oxo-5-tri(propan-2-yl)silyloxycyclopentadeca-1,7,9-triene-1-carbaldehyde is sourced from PubChem (CID 10837120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).