2-[(2R,3S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]acetaldehyde

C21H40O4Si — CID 11794460

IUPAC2-[(2R,3S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]acetaldehyde
SMILESCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CC=O)O2
InChIInChI=1S/C21H40O4Si/c1-15(2)19-16(3)9-11-21(24-19)14-18(13-17(23-21)10-12-22)25-26(7,8)20(4,5)6/h12,15-19H,9-11,13-14H2,1-8H3/t16-,17+,18-,19+,21+/m0/s1
InChIKeyAMAQOTWKYSDLRP-NJYSJTHYSA-N
MW384.63 g/mol
LogP5.31
Rot. Bonds5

About 2-[(2R,3S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]acetaldehyde

2-[(2R,3S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]acetaldehyde (PubChem CID 11794460) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is 2-[(2R,3S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,3S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]acetaldehyde
PubChem CID11794460
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Name2-[(2R,3S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]acetaldehyde
SMILESCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CC=O)O2
InChIInChI=1S/C21H40O4Si/c1-15(2)19-16(3)9-11-21(24-19)14-18(13-17(23-21)10-12-22)25-26(7,8)20(4,5)6/h12,15-19H,9-11,13-14H2,1-8H3/t16-,17+,18-,19+,21+/m0/s1
InChIKeyAMAQOTWKYSDLRP-NJYSJTHYSA-N
XLogP5.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.31
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'}

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Related Compounds

[(4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl] acetate
CID 11624354
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-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069
(2S)-2-[(4S,5S,6S)-6-[[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal
CID 21638349
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
(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal
CID 25052809
methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 42600665
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
(3S,4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4,6-dimethylheptanal
CID 101579951
1-[(2R,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]propan-2-one
CID 102522910
(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal
CID 134863365
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal
CID 134875261

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]acetaldehyde?
The IUPAC name of 2-[(2R,3S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]acetaldehyde (CID 11794460) is 2-[(2R,3S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,3S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,3S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]acetaldehyde is CC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CC=O)O2.
What is the InChIKey of 2-[(2R,3S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]acetaldehyde?
The InChIKey is AMAQOTWKYSDLRP-NJYSJTHYSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-15(2)19-16(3)9-11-21(24-19)14-18(13-17(23-21)10-12-22)25-26(7,8)20(4,5)6/h12,15-19H,9-11,13-14H2,1-8H3/t16-,17+,18-,19+,21+/m0/s1.
What are the key properties of 2-[(2R,3S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]acetaldehyde?
2-[(2R,3S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]acetaldehyde has a molecular weight of 384.63 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]acetaldehyde is sourced from PubChem (CID 11794460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).