(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-methylidene-7-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]heptanal

C23H38O3Si — CID 25111514

IUPAC(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-methylidene-7-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]heptanal
SMILESC#CC[C@@H]1C=CC[C@@H](C[C@@H](C)CC(=C)C[C@@H](C=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H38O3Si/c1-9-11-20-12-10-13-21(25-20)15-18(2)14-19(3)16-22(17-24)26-27(7,8)23(4,5)6/h1,10,12,17-18,20-22H,3,11,13-16H2,2,4-8H3/t18-,20+,21-,22-/m0/s1
InChIKeyAHKPQSYJZZSIHR-FKVLARQCSA-N
MW390.64 g/mol
LogP5.68
Rot. Bonds10

About (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-methylidene-7-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]heptanal

(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-methylidene-7-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]heptanal (PubChem CID 25111514) has the molecular formula C23H38O3Si and a molecular weight of 390.64 g/mol. Its IUPAC name is (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-methylidene-7-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]heptanal.

Molecular Properties

Compound Name(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-methylidene-7-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]heptanal
PubChem CID25111514
Molecular FormulaC23H38O3Si
Molecular Weight390.64 g/mol
Exact Mass390.26
IUPAC Name(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-methylidene-7-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]heptanal
SMILESC#CC[C@@H]1C=CC[C@@H](C[C@@H](C)CC(=C)C[C@@H](C=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H38O3Si/c1-9-11-20-12-10-13-21(25-20)15-18(2)14-19(3)16-22(17-24)26-27(7,8)23(4,5)6/h1,10,12,17-18,20-22H,3,11,13-16H2,2,4-8H3/t18-,20+,21-,22-/m0/s1
InChIKeyAHKPQSYJZZSIHR-FKVLARQCSA-N
XLogP5.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.64
LogP ≤ 55.68
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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
7-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal
CID 22643613

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-methylidene-7-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]heptanal?
The IUPAC name of (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-methylidene-7-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]heptanal (CID 25111514) is (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-methylidene-7-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]heptanal.
What is the SMILES notation for (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-methylidene-7-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]heptanal?
The canonical SMILES for (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-methylidene-7-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]heptanal is C#CC[C@@H]1C=CC[C@@H](C[C@@H](C)CC(=C)C[C@@H](C=O)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-methylidene-7-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]heptanal?
The InChIKey is AHKPQSYJZZSIHR-FKVLARQCSA-N. The full InChI is InChI=1S/C23H38O3Si/c1-9-11-20-12-10-13-21(25-20)15-18(2)14-19(3)16-22(17-24)26-27(7,8)23(4,5)6/h1,10,12,17-18,20-22H,3,11,13-16H2,2,4-8H3/t18-,20+,21-,22-/m0/s1.
What are the key properties of (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-methylidene-7-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]heptanal?
(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-methylidene-7-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]heptanal has a molecular weight of 390.64 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-methylidene-7-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]heptanal is sourced from PubChem (CID 25111514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).