(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanal

C29H54O5Si — CID 59913305

IUPAC(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanal
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12OCC[C@@H](C[C@H]1CCC[C@@H](C[C@H](CC=O)O[Si](C)(C)C(C)(C)C)O1)O2
InChIInChI=1S/C29H54O5Si/c1-21(2)27-13-12-22(3)20-29(27)31-17-15-25(33-29)18-23-10-9-11-24(32-23)19-26(14-16-30)34-35(7,8)28(4,5)6/h16,21-27H,9-15,17-20H2,1-8H3/t22-,23-,24+,25+,26+,27+,29?/m1/s1
InChIKeyBMSMHVZTNUZUMF-DZVIXVSESA-N
MW510.83 g/mol
LogP7.28
Rot. Bonds9

About (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanal

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanal (PubChem CID 59913305) has the molecular formula C29H54O5Si and a molecular weight of 510.83 g/mol. Its IUPAC name is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanal.

Molecular Properties

Compound Name(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanal
PubChem CID59913305
Molecular FormulaC29H54O5Si
Molecular Weight510.83 g/mol
Exact Mass510.37
IUPAC Name(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanal
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12OCC[C@@H](C[C@H]1CCC[C@@H](C[C@H](CC=O)O[Si](C)(C)C(C)(C)C)O1)O2
InChIInChI=1S/C29H54O5Si/c1-21(2)27-13-12-22(3)20-29(27)31-17-15-25(33-29)18-23-10-9-11-24(32-23)19-26(14-16-30)34-35(7,8)28(4,5)6/h16,21-27H,9-15,17-20H2,1-8H3/t22-,23-,24+,25+,26+,27+,29?/m1/s1
InChIKeyBMSMHVZTNUZUMF-DZVIXVSESA-N
XLogP7.28
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.83
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanal with MolForge

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Related Compounds

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid
CID 11478035
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
2-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]acetaldehyde
CID 139249747
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid
CID 12098501
(2S,3R,4S)-4-[(2R,4R,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]-2-methyl-3-triethylsilyloxypentanal
CID 11038741
(2R)-4-[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-ethylbutanal
CID 11060956
(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
(2S)-2-methyl-4-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undecan-8-yl]butanal
CID 11190578
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
2-[(4S,6R)-2,2-dimethyl-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-[2-tri(propan-2-yl)silyloxyethyl]-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]acetaldehyde
CID 11318033
(2R)-2-methyl-4-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undecan-8-yl]butanal
CID 11476909
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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanal?
The IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanal (CID 59913305) is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanal.
What is the SMILES notation for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanal?
The canonical SMILES for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanal is CC(C)[C@@H]1CC[C@@H](C)CC12OCC[C@@H](C[C@H]1CCC[C@@H](C[C@H](CC=O)O[Si](C)(C)C(C)(C)C)O1)O2.
What is the InChIKey of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanal?
The InChIKey is BMSMHVZTNUZUMF-DZVIXVSESA-N. The full InChI is InChI=1S/C29H54O5Si/c1-21(2)27-13-12-22(3)20-29(27)31-17-15-25(33-29)18-23-10-9-11-24(32-23)19-26(14-16-30)34-35(7,8)28(4,5)6/h16,21-27H,9-15,17-20H2,1-8H3/t22-,23-,24+,25+,26+,27+,29?/m1/s1.
What are the key properties of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanal?
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanal has a molecular weight of 510.83 g/mol, XLogP of 7.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanal is sourced from PubChem (CID 59913305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).