(2S,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonine-2-carbaldehyde

C22H38O4Si — CID 134939171

IUPAC(2S,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonine-2-carbaldehyde
SMILESC=C(C)/C(=C/[C@H]1C/C(C)=C\CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)O1)OC
InChIInChI=1S/C22H38O4Si/c1-16(2)20(24-7)14-18-13-17(3)11-10-12-19(21(15-23)25-18)26-27(8,9)22(4,5)6/h11,14-15,18-19,21H,1,10,12-13H2,2-9H3/b17-11-,20-14-/t18-,19-,21-/m1/s1
InChIKeyBVJNPRZPPFHJNT-JZYRCBRCSA-N
MW394.63 g/mol
LogP5.57
Rot. Bonds6

About (2S,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonine-2-carbaldehyde

(2S,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonine-2-carbaldehyde (PubChem CID 134939171) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is (2S,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonine-2-carbaldehyde
PubChem CID134939171
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Name(2S,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonine-2-carbaldehyde
SMILESC=C(C)/C(=C/[C@H]1C/C(C)=C\CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)O1)OC
InChIInChI=1S/C22H38O4Si/c1-16(2)20(24-7)14-18-13-17(3)11-10-12-19(21(15-23)25-18)26-27(8,9)22(4,5)6/h11,14-15,18-19,21H,1,10,12-13H2,2-9H3/b17-11-,20-14-/t18-,19-,21-/m1/s1
InChIKeyBVJNPRZPPFHJNT-JZYRCBRCSA-N
XLogP5.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.63
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonine-2-carbaldehyde?
The IUPAC name of (2S,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonine-2-carbaldehyde (CID 134939171) is (2S,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonine-2-carbaldehyde.
What is the SMILES notation for (2S,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonine-2-carbaldehyde?
The canonical SMILES for (2S,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonine-2-carbaldehyde is C=C(C)/C(=C/[C@H]1C/C(C)=C\CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)O1)OC.
What is the InChIKey of (2S,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonine-2-carbaldehyde?
The InChIKey is BVJNPRZPPFHJNT-JZYRCBRCSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-16(2)20(24-7)14-18-13-17(3)11-10-12-19(21(15-23)25-18)26-27(8,9)22(4,5)6/h11,14-15,18-19,21H,1,10,12-13H2,2-9H3/b17-11-,20-14-/t18-,19-,21-/m1/s1.
What are the key properties of (2S,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonine-2-carbaldehyde?
(2S,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonine-2-carbaldehyde has a molecular weight of 394.63 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonine-2-carbaldehyde is sourced from PubChem (CID 134939171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).