(1S,3R,5R,7R,9S,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,8,8,14-tetramethyl-4,11-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-9-carbaldehyde

C27H46O8Si — CID 10907512

IUPAC(1S,3R,5R,7R,9S,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,8,8,14-tetramethyl-4,11-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-9-carbaldehyde
SMILESCO[C@@]12C[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](CC(=O)O[C@H](C=O)C(C)(C)[C@@H](C[C@@H](C)C1=O)O2)O3
InChIInChI=1S/C27H46O8Si/c1-16-11-21-26(6,7)22(15-28)33-23(29)13-19-17(2)20(35-36(9,10)25(3,4)5)12-18(32-19)14-27(31-8,34-21)24(16)30/h15-22H,11-14H2,1-10H3/t16-,17+,18+,19+,20+,21-,22-,27-/m1/s1
InChIKeyVFTXQSBNJPXXNU-FTRRZBHVSA-N
MW526.74 g/mol
LogP4.44
Rot. Bonds4

About (1S,3R,5R,7R,9S,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,8,8,14-tetramethyl-4,11-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-9-carbaldehyde

(1S,3R,5R,7R,9S,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,8,8,14-tetramethyl-4,11-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-9-carbaldehyde (PubChem CID 10907512) has the molecular formula C27H46O8Si and a molecular weight of 526.74 g/mol. Its IUPAC name is (1S,3R,5R,7R,9S,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,8,8,14-tetramethyl-4,11-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-9-carbaldehyde.

Molecular Properties

Compound Name(1S,3R,5R,7R,9S,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,8,8,14-tetramethyl-4,11-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-9-carbaldehyde
PubChem CID10907512
Molecular FormulaC27H46O8Si
Molecular Weight526.74 g/mol
Exact Mass526.30
IUPAC Name(1S,3R,5R,7R,9S,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,8,8,14-tetramethyl-4,11-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-9-carbaldehyde
SMILESCO[C@@]12C[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](CC(=O)O[C@H](C=O)C(C)(C)[C@@H](C[C@@H](C)C1=O)O2)O3
InChIInChI=1S/C27H46O8Si/c1-16-11-21-26(6,7)22(15-28)33-23(29)13-19-17(2)20(35-36(9,10)25(3,4)5)12-18(32-19)14-27(31-8,34-21)24(16)30/h15-22H,11-14H2,1-10H3/t16-,17+,18+,19+,20+,21-,22-,27-/m1/s1
InChIKeyVFTXQSBNJPXXNU-FTRRZBHVSA-N
XLogP4.44
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.74
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1S,3R,5R,7R,9S,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,8,8,14-tetramethyl-4,11-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-9-carbaldehyde with MolForge

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Related Compounds

methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2S,3S)-3-methoxy-4-oxobutan-2-yl]-5-methyloxan-2-yl]acetate
CID 11362502
methyl 2-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate
CID 24879906
methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 56590398
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal;(2S)-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-methylpropanal
CID 158073629
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal;(3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one
CID 158081811
methyl 2-[(9R)-7-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxoheptyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate
CID 173809325
tert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10605154
[(2R,3R,4R,8S,9S,11S,12R,13S)-11-[tert-butyl(dimethyl)silyl]oxy-1-(5,5-dimethyl-1,3-dioxan-2-yl)-9,13-dimethoxy-2,4,8,12-tetramethyl-5,15-dioxopentadecan-3-yl] acetate
CID 10985192
methyl (4R,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate
CID 11059626
methyl (4S,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylate
CID 11070615
(2R)-2-[(4R,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-(oxan-2-yloxy)butanal
CID 11123372
2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 11260555

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7R,9S,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,8,8,14-tetramethyl-4,11-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-9-carbaldehyde?
The IUPAC name of (1S,3R,5R,7R,9S,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,8,8,14-tetramethyl-4,11-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-9-carbaldehyde (CID 10907512) is (1S,3R,5R,7R,9S,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,8,8,14-tetramethyl-4,11-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-9-carbaldehyde.
What is the SMILES notation for (1S,3R,5R,7R,9S,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,8,8,14-tetramethyl-4,11-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-9-carbaldehyde?
The canonical SMILES for (1S,3R,5R,7R,9S,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,8,8,14-tetramethyl-4,11-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-9-carbaldehyde is CO[C@@]12C[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](CC(=O)O[C@H](C=O)C(C)(C)[C@@H](C[C@@H](C)C1=O)O2)O3.
What is the InChIKey of (1S,3R,5R,7R,9S,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,8,8,14-tetramethyl-4,11-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-9-carbaldehyde?
The InChIKey is VFTXQSBNJPXXNU-FTRRZBHVSA-N. The full InChI is InChI=1S/C27H46O8Si/c1-16-11-21-26(6,7)22(15-28)33-23(29)13-19-17(2)20(35-36(9,10)25(3,4)5)12-18(32-19)14-27(31-8,34-21)24(16)30/h15-22H,11-14H2,1-10H3/t16-,17+,18+,19+,20+,21-,22-,27-/m1/s1.
What are the key properties of (1S,3R,5R,7R,9S,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,8,8,14-tetramethyl-4,11-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-9-carbaldehyde?
(1S,3R,5R,7R,9S,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,8,8,14-tetramethyl-4,11-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-9-carbaldehyde has a molecular weight of 526.74 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7R,9S,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,8,8,14-tetramethyl-4,11-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-9-carbaldehyde is sourced from PubChem (CID 10907512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).