(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

C27H52O4Si — CID 11190578

IUPAC(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
SMILESCC(C)[Si](OCCC[C@H]1O[C@@]2(CCC[C@@H](CC[C@H](C)C=O)O2)CC[C@@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C27H52O4Si/c1-20(2)32(21(3)4,22(5)6)29-18-10-12-26-24(8)15-17-27(31-26)16-9-11-25(30-27)14-13-23(7)19-28/h19-26H,9-18H2,1-8H3/t23-,24-,25-,26+,27-/m0/s1
InChIKeyVKWYYAWITQTVGY-JUCVYKANSA-N
MW468.80 g/mol
LogP7.65
Rot. Bonds12

About (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

(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 (PubChem CID 11190578) has the molecular formula C27H52O4Si and a molecular weight of 468.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11190578
Molecular FormulaC27H52O4Si
Molecular Weight468.80 g/mol
Exact Mass468.36
IUPAC Name(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
SMILESCC(C)[Si](OCCC[C@H]1O[C@@]2(CCC[C@@H](CC[C@H](C)C=O)O2)CC[C@@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C27H52O4Si/c1-20(2)32(21(3)4,22(5)6)29-18-10-12-26-24(8)15-17-27(31-26)16-9-11-25(30-27)14-13-23(7)19-28/h19-26H,9-18H2,1-8H3/t23-,24-,25-,26+,27-/m0/s1
InChIKeyVKWYYAWITQTVGY-JUCVYKANSA-N
XLogP7.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.80
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
(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
(2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentanal
CID 25053807
1-[(2R,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]propan-2-one
CID 102522910
Methyl (3r,5r)-5-{[t-butyl(dimethyl)silyl]-oxy}-6-[(7r)-5,5-dimethyl-4,6-dioxaspiro[2.5]oct-7-yl]-3-methylhexanoate
CID 129758728
(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
(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
(3S)-3-[(2R,3S,5S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-6-methyloxan-3-yl]butanal
CID 174152339

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[Si](OCCC[C@H]1O[C@@]2(CCC[C@@H](CC[C@H](C)C=O)O2)CC[C@@H]1C)(C(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is VKWYYAWITQTVGY-JUCVYKANSA-N. The full InChI is InChI=1S/C27H52O4Si/c1-20(2)32(21(3)4,22(5)6)29-18-10-12-26-24(8)15-17-27(31-26)16-9-11-25(30-27)14-13-23(7)19-28/h19-26H,9-18H2,1-8H3/t23-,24-,25-,26+,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.80 g/mol, XLogP of 7.65, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11190578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).