(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

C32H64O5Si2 — CID 11060956

IUPAC(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
SMILESCC[C@@H](C=O)CC[C@@H]1O[C@]2(CC[C@H](C)[C@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O2)C[C@H](O[Si](CC)(CC)CC)[C@@H]1C
InChIInChI=1S/C32H64O5Si2/c1-13-27(23-33)17-18-28-26(7)30(37-39(14-2,15-3)16-4)22-32(34-28)20-19-24(5)29(35-32)21-25(6)36-38(11,12)31(8,9)10/h23-30H,13-22H2,1-12H3/t24-,25+,26+,27+,28-,29-,30-,32-/m0/s1
InChIKeyCSHRHCKUIGDZPN-VLIRGQNNSA-N
MW585.03 g/mol
LogP9.12
Rot. Bonds14

About (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

(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 (PubChem CID 11060956) has the molecular formula C32H64O5Si2 and a molecular weight of 585.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11060956
Molecular FormulaC32H64O5Si2
Molecular Weight585.03 g/mol
Exact Mass584.43
IUPAC Name(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
SMILESCC[C@@H](C=O)CC[C@@H]1O[C@]2(CC[C@H](C)[C@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O2)C[C@H](O[Si](CC)(CC)CC)[C@@H]1C
InChIInChI=1S/C32H64O5Si2/c1-13-27(23-33)17-18-28-26(7)30(37-39(14-2,15-3)16-4)22-32(34-28)20-19-24(5)29(35-32)21-25(6)36-38(11,12)31(8,9)10/h23-30H,13-22H2,1-12H3/t24-,25+,26+,27+,28-,29-,30-,32-/m0/s1
InChIKeyCSHRHCKUIGDZPN-VLIRGQNNSA-N
XLogP9.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.03
LogP ≤ 59.12
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 (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 with MolForge

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Related Compounds

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
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
(2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal
CID 134953250
1-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
CID 134969675
3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one
CID 134969856
2-[4-[Tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-11-yl]acetaldehyde
CID 21246038
2-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde
CID 24860034
(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
2-[(2S,3S,4S,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde
CID 89290013
(4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal
CID 10451559
(3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylheptanal
CID 10475284

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C=O)CC[C@@H]1O[C@]2(CC[C@H](C)[C@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O2)C[C@H](O[Si](CC)(CC)CC)[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is CSHRHCKUIGDZPN-VLIRGQNNSA-N. The full InChI is InChI=1S/C32H64O5Si2/c1-13-27(23-33)17-18-28-26(7)30(37-39(14-2,15-3)16-4)22-32(34-28)20-19-24(5)29(35-32)21-25(6)36-38(11,12)31(8,9)10/h23-30H,13-22H2,1-12H3/t24-,25+,26+,27+,28-,29-,30-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 585.03 g/mol, XLogP of 9.12, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11060956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).