(1S,4R,11R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-8-ene-11-carbaldehyde

C22H38O3Si — CID 24905634

IUPAC(1S,4R,11R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-8-ene-11-carbaldehyde
SMILESCC1(C)OCC2=C(O[Si](C)(C)C(C)(C)C)C[C@@H](C=O)[C@@]3(C)CC[C@@H]1[C@@H]2C3
InChIInChI=1S/C22H38O3Si/c1-20(2,3)26(7,8)25-19-11-15(13-23)22(6)10-9-18-16(12-22)17(19)14-24-21(18,4)5/h13,15-16,18H,9-12,14H2,1-8H3/t15-,16+,18+,22-/m0/s1
InChIKeyZQEGNEQYMUVQRY-PAODICLVSA-N
MW378.63 g/mol
LogP5.71
Rot. Bonds3

About (1S,4R,11R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-8-ene-11-carbaldehyde

(1S,4R,11R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-8-ene-11-carbaldehyde (PubChem CID 24905634) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is (1S,4R,11R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-8-ene-11-carbaldehyde.

Molecular Properties

Compound Name(1S,4R,11R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-8-ene-11-carbaldehyde
PubChem CID24905634
Molecular FormulaC22H38O3Si
Molecular Weight378.63 g/mol
Exact Mass378.26
IUPAC Name(1S,4R,11R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-8-ene-11-carbaldehyde
SMILESCC1(C)OCC2=C(O[Si](C)(C)C(C)(C)C)C[C@@H](C=O)[C@@]3(C)CC[C@@H]1[C@@H]2C3
InChIInChI=1S/C22H38O3Si/c1-20(2,3)26(7,8)25-19-11-15(13-23)22(6)10-9-18-16(12-22)17(19)14-24-21(18,4)5/h13,15-16,18H,9-12,14H2,1-8H3/t15-,16+,18+,22-/m0/s1
InChIKeyZQEGNEQYMUVQRY-PAODICLVSA-N
XLogP5.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 55.71
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'}

Analyze (1S,4R,11R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-8-ene-11-carbaldehyde with MolForge

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Related Compounds

(5aS,6S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one
CID 11132573
tert-butyl-dimethyl-[[(4S,11R)-2,2,4-trimethyl-8-tricyclo[5.3.1.04,11]undec-7-enyl]oxy]silane
CID 71492113
(1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one
CID 177438963
2-[(6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanal
CID 156672784
(3aR,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 11086779
[(E)-2-[(1S,8R,10S,11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate
CID 134831859
[(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate
CID 101488073
(1S,3aS,5S,7aR)-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde
CID 11729118
(1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11149544
(4aR,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-7-propan-2-ylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-one
CID 134978490
(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one
CID 124605260
11-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,3b,9b,10-hexahydro-1H-indeno[4,5-c]chromen-4-one
CID 14655750

Frequently Asked Questions

What is the IUPAC name of (1S,4R,11R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-8-ene-11-carbaldehyde?
The IUPAC name of (1S,4R,11R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-8-ene-11-carbaldehyde (CID 24905634) is (1S,4R,11R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-8-ene-11-carbaldehyde.
What is the SMILES notation for (1S,4R,11R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-8-ene-11-carbaldehyde?
The canonical SMILES for (1S,4R,11R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-8-ene-11-carbaldehyde is CC1(C)OCC2=C(O[Si](C)(C)C(C)(C)C)C[C@@H](C=O)[C@@]3(C)CC[C@@H]1[C@@H]2C3.
What is the InChIKey of (1S,4R,11R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-8-ene-11-carbaldehyde?
The InChIKey is ZQEGNEQYMUVQRY-PAODICLVSA-N. The full InChI is InChI=1S/C22H38O3Si/c1-20(2,3)26(7,8)25-19-11-15(13-23)22(6)10-9-18-16(12-22)17(19)14-24-21(18,4)5/h13,15-16,18H,9-12,14H2,1-8H3/t15-,16+,18+,22-/m0/s1.
What are the key properties of (1S,4R,11R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-8-ene-11-carbaldehyde?
(1S,4R,11R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-8-ene-11-carbaldehyde has a molecular weight of 378.63 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,11R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-8-ene-11-carbaldehyde is sourced from PubChem (CID 24905634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).