(1R,2S,4S)-2-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentane-1-carbaldehyde

C23H44O5Si — CID 11729647

IUPAC(1R,2S,4S)-2-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentane-1-carbaldehyde
SMILESCOCCOCO[C@@H]1C[C@@H](C=O)[C@H](/C=C/CCC[C@H](C)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C23H44O5Si/c1-19(28-29(6,7)23(2,3)4)11-9-8-10-12-20-15-22(16-21(20)17-24)27-18-26-14-13-25-5/h10,12,17,19-22H,8-9,11,13-16,18H2,1-7H3/b12-10+/t19-,20+,21-,22-/m0/s1
InChIKeyRXFNJBUKBVDCJA-LUWKQDJASA-N
MW428.69 g/mol
LogP5.35
Rot. Bonds14

About (1R,2S,4S)-2-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentane-1-carbaldehyde

(1R,2S,4S)-2-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentane-1-carbaldehyde (PubChem CID 11729647) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is (1R,2S,4S)-2-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,4S)-2-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentane-1-carbaldehyde
PubChem CID11729647
Molecular FormulaC23H44O5Si
Molecular Weight428.69 g/mol
Exact Mass428.30
IUPAC Name(1R,2S,4S)-2-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentane-1-carbaldehyde
SMILESCOCCOCO[C@@H]1C[C@@H](C=O)[C@H](/C=C/CCC[C@H](C)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C23H44O5Si/c1-19(28-29(6,7)23(2,3)4)11-9-8-10-12-20-15-22(16-21(20)17-24)27-18-26-14-13-25-5/h10,12,17,19-22H,8-9,11,13-16,18H2,1-7H3/b12-10+/t19-,20+,21-,22-/m0/s1
InChIKeyRXFNJBUKBVDCJA-LUWKQDJASA-N
XLogP5.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,5S,6S)-5-(methoxymethoxy)-2,6-dimethyl-4-triethylsilyloxyoct-7-enal
CID 134838444
(4R)-4-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pentanal
CID 11246102

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentane-1-carbaldehyde?
The IUPAC name of (1R,2S,4S)-2-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentane-1-carbaldehyde (CID 11729647) is (1R,2S,4S)-2-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentane-1-carbaldehyde.
What is the SMILES notation for (1R,2S,4S)-2-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentane-1-carbaldehyde?
The canonical SMILES for (1R,2S,4S)-2-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentane-1-carbaldehyde is COCCOCO[C@@H]1C[C@@H](C=O)[C@H](/C=C/CCC[C@H](C)O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (1R,2S,4S)-2-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentane-1-carbaldehyde?
The InChIKey is RXFNJBUKBVDCJA-LUWKQDJASA-N. The full InChI is InChI=1S/C23H44O5Si/c1-19(28-29(6,7)23(2,3)4)11-9-8-10-12-20-15-22(16-21(20)17-24)27-18-26-14-13-25-5/h10,12,17,19-22H,8-9,11,13-16,18H2,1-7H3/b12-10+/t19-,20+,21-,22-/m0/s1.
What are the key properties of (1R,2S,4S)-2-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentane-1-carbaldehyde?
(1R,2S,4S)-2-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentane-1-carbaldehyde has a molecular weight of 428.69 g/mol, XLogP of 5.35, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-[(E,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(2-methoxyethoxymethoxy)cyclopentane-1-carbaldehyde is sourced from PubChem (CID 11729647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).