(3S)-3-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxyhex-5-enal

C22H42O3Si — CID 11501836

IUPAC(3S)-3-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxyhex-5-enal
SMILESC=CC[C@@H](CC=O)O[C@H](C=C)C(C)(C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H42O3Si/c1-11-13-20(14-15-23)25-21(12-2)22(9,10)16-24-26(17(3)4,18(5)6)19(7)8/h11-12,15,17-21H,1-2,13-14,16H2,3-10H3/t20-,21+/m0/s1
InChIKeyDAXDLILEUJTDTB-LEWJYISDSA-N
MW382.66 g/mol
LogP6.31
Rot. Bonds14

About (3S)-3-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxyhex-5-enal

(3S)-3-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxyhex-5-enal (PubChem CID 11501836) has the molecular formula C22H42O3Si and a molecular weight of 382.66 g/mol. Its IUPAC name is (3S)-3-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxyhex-5-enal.

Molecular Properties

Compound Name(3S)-3-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxyhex-5-enal
PubChem CID11501836
Molecular FormulaC22H42O3Si
Molecular Weight382.66 g/mol
Exact Mass382.29
IUPAC Name(3S)-3-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxyhex-5-enal
SMILESC=CC[C@@H](CC=O)O[C@H](C=C)C(C)(C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H42O3Si/c1-11-13-20(14-15-23)25-21(12-2)22(9,10)16-24-26(17(3)4,18(5)6)19(7)8/h11-12,15,17-21H,1-2,13-14,16H2,3-10H3/t20-,21+/m0/s1
InChIKeyDAXDLILEUJTDTB-LEWJYISDSA-N
XLogP6.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 56.31
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxyhex-5-enal?
The IUPAC name of (3S)-3-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxyhex-5-enal (CID 11501836) is (3S)-3-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxyhex-5-enal.
What is the SMILES notation for (3S)-3-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxyhex-5-enal?
The canonical SMILES for (3S)-3-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxyhex-5-enal is C=CC[C@@H](CC=O)O[C@H](C=C)C(C)(C)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3S)-3-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxyhex-5-enal?
The InChIKey is DAXDLILEUJTDTB-LEWJYISDSA-N. The full InChI is InChI=1S/C22H42O3Si/c1-11-13-20(14-15-23)25-21(12-2)22(9,10)16-24-26(17(3)4,18(5)6)19(7)8/h11-12,15,17-21H,1-2,13-14,16H2,3-10H3/t20-,21+/m0/s1.
What are the key properties of (3S)-3-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxyhex-5-enal?
(3S)-3-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxyhex-5-enal has a molecular weight of 382.66 g/mol, XLogP of 6.31, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxyhex-5-enal is sourced from PubChem (CID 11501836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).