(3R)-4-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-3-methoxybutanal

C25H48O4Si — CID 16726294

IUPAC(3R)-4-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-3-methoxybutanal
SMILESCO[C@@H](CC=O)C[C@H]1O[C@H](C[C@H](/C=C/CC(C)C)O[Si](C)(C)C(C)(C)C)CC[C@@H]1C
InChIInChI=1S/C25H48O4Si/c1-19(2)11-10-12-23(29-30(8,9)25(4,5)6)17-22-14-13-20(3)24(28-22)18-21(27-7)15-16-26/h10,12,16,19-24H,11,13-15,17-18H2,1-9H3/b12-10+/t20-,21-,22-,23-,24+/m0/s1
InChIKeyPPLSLUKACCUCOC-CAXCJHEHSA-N
MW440.74 g/mol
LogP6.55
Rot. Bonds12

About (3R)-4-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-3-methoxybutanal

(3R)-4-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-3-methoxybutanal (PubChem CID 16726294) has the molecular formula C25H48O4Si and a molecular weight of 440.74 g/mol. Its IUPAC name is (3R)-4-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-3-methoxybutanal.

Molecular Properties

Compound Name(3R)-4-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-3-methoxybutanal
PubChem CID16726294
Molecular FormulaC25H48O4Si
Molecular Weight440.74 g/mol
Exact Mass440.33
IUPAC Name(3R)-4-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-3-methoxybutanal
SMILESCO[C@@H](CC=O)C[C@H]1O[C@H](C[C@H](/C=C/CC(C)C)O[Si](C)(C)C(C)(C)C)CC[C@@H]1C
InChIInChI=1S/C25H48O4Si/c1-19(2)11-10-12-23(29-30(8,9)25(4,5)6)17-22-14-13-20(3)24(28-22)18-21(27-7)15-16-26/h10,12,16,19-24H,11,13-15,17-18H2,1-9H3/b12-10+/t20-,21-,22-,23-,24+/m0/s1
InChIKeyPPLSLUKACCUCOC-CAXCJHEHSA-N
XLogP6.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.74
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetaldehyde
CID 10623096
(E,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4,6-dimethyldec-8-enal
CID 10882441
1-[(2S,3R,6S)-6-prop-2-enyl-2-[2-tri(propan-2-yl)silyloxyethyl]oxan-3-yl]ethanone
CID 11624849
2-[(2R,3S,6S)-3-methyl-6-[(E,2S)-6-methyl-2-tri(propan-2-yl)silyloxyhept-3-enyl]oxan-2-yl]acetaldehyde
CID 16742608
(E,2S,3R,4R,5S,6S)-2,4,6,8-tetramethyl-3,5-bis(triethylsilyloxy)dec-8-enal
CID 25108384
(E,2S,3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-3-triethylsilyloxydec-8-enal
CID 72164491
(E,2S,3S,4R,5S,6S)-2,4,6,8-tetramethyl-3,5-bis(triethylsilyloxy)dec-8-enal
CID 102413098
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841388
2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde
CID 162397870
2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid
CID 11416998
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one
CID 10915231
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetaldehyde
CID 11178233

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-3-methoxybutanal?
The IUPAC name of (3R)-4-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-3-methoxybutanal (CID 16726294) is (3R)-4-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-3-methoxybutanal.
What is the SMILES notation for (3R)-4-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-3-methoxybutanal?
The canonical SMILES for (3R)-4-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-3-methoxybutanal is CO[C@@H](CC=O)C[C@H]1O[C@H](C[C@H](/C=C/CC(C)C)O[Si](C)(C)C(C)(C)C)CC[C@@H]1C.
What is the InChIKey of (3R)-4-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-3-methoxybutanal?
The InChIKey is PPLSLUKACCUCOC-CAXCJHEHSA-N. The full InChI is InChI=1S/C25H48O4Si/c1-19(2)11-10-12-23(29-30(8,9)25(4,5)6)17-22-14-13-20(3)24(28-22)18-21(27-7)15-16-26/h10,12,16,19-24H,11,13-15,17-18H2,1-9H3/b12-10+/t20-,21-,22-,23-,24+/m0/s1.
What are the key properties of (3R)-4-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-3-methoxybutanal?
(3R)-4-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-3-methoxybutanal has a molecular weight of 440.74 g/mol, XLogP of 6.55, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-3-methoxybutanal is sourced from PubChem (CID 16726294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).