(2E,4R,5R,6S,8S,9E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-8-(2-methoxyethoxymethoxy)-3,5,9-trimethylundeca-2,9-dienal

C31H62O7Si2 — CID 11753722

IUPAC(2E,4R,5R,6S,8S,9E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-8-(2-methoxyethoxymethoxy)-3,5,9-trimethylundeca-2,9-dienal
SMILESCOCCOCO[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](OC)/C(C)=C/C=O)/C(C)=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H62O7Si2/c1-24(17-19-37-39(12,13)30(4,5)6)27(36-23-35-21-20-33-10)22-28(38-40(14,15)31(7,8)9)26(3)29(34-11)25(2)16-18-32/h16-18,26-29H,19-23H2,1-15H3/b24-17+,25-16+/t26-,27-,28-,29-/m0/s1
InChIKeyHTRKYTHICXMARN-SJIMQGCPSA-N
MW603.00 g/mol
LogP7.54
Rot. Bonds19

About (2E,4R,5R,6S,8S,9E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-8-(2-methoxyethoxymethoxy)-3,5,9-trimethylundeca-2,9-dienal

(2E,4R,5R,6S,8S,9E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-8-(2-methoxyethoxymethoxy)-3,5,9-trimethylundeca-2,9-dienal (PubChem CID 11753722) has the molecular formula C31H62O7Si2 and a molecular weight of 603.00 g/mol. Its IUPAC name is (2E,4R,5R,6S,8S,9E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-8-(2-methoxyethoxymethoxy)-3,5,9-trimethylundeca-2,9-dienal.

Molecular Properties

Compound Name(2E,4R,5R,6S,8S,9E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-8-(2-methoxyethoxymethoxy)-3,5,9-trimethylundeca-2,9-dienal
PubChem CID11753722
Molecular FormulaC31H62O7Si2
Molecular Weight603.00 g/mol
Exact Mass602.40
IUPAC Name(2E,4R,5R,6S,8S,9E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-8-(2-methoxyethoxymethoxy)-3,5,9-trimethylundeca-2,9-dienal
SMILESCOCCOCO[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](OC)/C(C)=C/C=O)/C(C)=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H62O7Si2/c1-24(17-19-37-39(12,13)30(4,5)6)27(36-23-35-21-20-33-10)22-28(38-40(14,15)31(7,8)9)26(3)29(34-11)25(2)16-18-32/h16-18,26-29H,19-23H2,1-15H3/b24-17+,25-16+/t26-,27-,28-,29-/m0/s1
InChIKeyHTRKYTHICXMARN-SJIMQGCPSA-N
XLogP7.54
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.00
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze (2E,4R,5R,6S,8S,9E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-8-(2-methoxyethoxymethoxy)-3,5,9-trimethylundeca-2,9-dienal with MolForge

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Related Compounds

(E,4S,6S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-4,10,10-trimethoxy-3,9-dimethyldec-2-enal
CID 10408833
(2R)-2-[(2R,3S)-4-(1,3-dioxolan-2-yl)-3-tri(propan-2-yl)silyloxybutan-2-yl]-3-methyl-2H-furan-5-one
CID 10993004
(Z)-5-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethyl)pent-2-enal
CID 11026923
(E,4S)-5-[(2S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]-4-methoxy-3-methylpent-2-enal
CID 16037843
tri(propan-2-yl)-[(6R,8S,9S,10R,11E,14R)-8,10,14-tris(methoxymethoxy)-9,12-dimethylheptadeca-1,11-dien-6-yl]oxysilane
CID 24859896
methyl (E,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4-methyldec-2-enoate
CID 53235980
(E)-5-[(4S,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethyl)pent-2-enal
CID 177388738
(E)-2-methyl-3-[(4S,5S,6R,7S)-4-methyl-6-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]-7-pentyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]prop-2-enal
CID 177476925

Frequently Asked Questions

What is the IUPAC name of (2E,4R,5R,6S,8S,9E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-8-(2-methoxyethoxymethoxy)-3,5,9-trimethylundeca-2,9-dienal?
The IUPAC name of (2E,4R,5R,6S,8S,9E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-8-(2-methoxyethoxymethoxy)-3,5,9-trimethylundeca-2,9-dienal (CID 11753722) is (2E,4R,5R,6S,8S,9E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-8-(2-methoxyethoxymethoxy)-3,5,9-trimethylundeca-2,9-dienal.
What is the SMILES notation for (2E,4R,5R,6S,8S,9E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-8-(2-methoxyethoxymethoxy)-3,5,9-trimethylundeca-2,9-dienal?
The canonical SMILES for (2E,4R,5R,6S,8S,9E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-8-(2-methoxyethoxymethoxy)-3,5,9-trimethylundeca-2,9-dienal is COCCOCO[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](OC)/C(C)=C/C=O)/C(C)=C/CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,4R,5R,6S,8S,9E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-8-(2-methoxyethoxymethoxy)-3,5,9-trimethylundeca-2,9-dienal?
The InChIKey is HTRKYTHICXMARN-SJIMQGCPSA-N. The full InChI is InChI=1S/C31H62O7Si2/c1-24(17-19-37-39(12,13)30(4,5)6)27(36-23-35-21-20-33-10)22-28(38-40(14,15)31(7,8)9)26(3)29(34-11)25(2)16-18-32/h16-18,26-29H,19-23H2,1-15H3/b24-17+,25-16+/t26-,27-,28-,29-/m0/s1.
What are the key properties of (2E,4R,5R,6S,8S,9E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-8-(2-methoxyethoxymethoxy)-3,5,9-trimethylundeca-2,9-dienal?
(2E,4R,5R,6S,8S,9E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-8-(2-methoxyethoxymethoxy)-3,5,9-trimethylundeca-2,9-dienal has a molecular weight of 603.00 g/mol, XLogP of 7.54, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R,5R,6S,8S,9E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-8-(2-methoxyethoxymethoxy)-3,5,9-trimethylundeca-2,9-dienal is sourced from PubChem (CID 11753722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).