(2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal

C24H44O5Si — CID 11189904

IUPAC(2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal
SMILESC=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CCO[Si](C)(C)C(C)(C)C)O1)C[C@@H](C=O)OCOC
InChIInChI=1S/C24H44O5Si/c1-19(14-20(2)16-23(17-25)27-18-26-6)15-22-11-9-10-21(29-22)12-13-28-30(7,8)24(3,4)5/h9-10,17,19,21-23H,2,11-16,18H2,1,3-8H3/t19-,21-,22-,23-/m0/s1
InChIKeyQBWOIEIZSXKEFI-UDIDDNNKSA-N
MW440.70 g/mol
LogP5.66
Rot. Bonds14

About (2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal

(2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal (PubChem CID 11189904) has the molecular formula C24H44O5Si and a molecular weight of 440.70 g/mol. Its IUPAC name is (2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal.

Molecular Properties

Compound Name(2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal
PubChem CID11189904
Molecular FormulaC24H44O5Si
Molecular Weight440.70 g/mol
Exact Mass440.30
IUPAC Name(2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal
SMILESC=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CCO[Si](C)(C)C(C)(C)C)O1)C[C@@H](C=O)OCOC
InChIInChI=1S/C24H44O5Si/c1-19(14-20(2)16-23(17-25)27-18-26-6)15-22-11-9-10-21(29-22)12-13-28-30(7,8)24(3,4)5/h9-10,17,19,21-23H,2,11-16,18H2,1,3-8H3/t19-,21-,22-,23-/m0/s1
InChIKeyQBWOIEIZSXKEFI-UDIDDNNKSA-N
XLogP5.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.70
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal?
The IUPAC name of (2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal (CID 11189904) is (2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal.
What is the SMILES notation for (2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal?
The canonical SMILES for (2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal is C=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CCO[Si](C)(C)C(C)(C)C)O1)C[C@@H](C=O)OCOC.
What is the InChIKey of (2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal?
The InChIKey is QBWOIEIZSXKEFI-UDIDDNNKSA-N. The full InChI is InChI=1S/C24H44O5Si/c1-19(14-20(2)16-23(17-25)27-18-26-6)15-22-11-9-10-21(29-22)12-13-28-30(7,8)24(3,4)5/h9-10,17,19,21-23H,2,11-16,18H2,1,3-8H3/t19-,21-,22-,23-/m0/s1.
What are the key properties of (2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal?
(2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal has a molecular weight of 440.70 g/mol, XLogP of 5.66, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal is sourced from PubChem (CID 11189904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).