6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enal

C25H46O6Si — CID 54285345

IUPAC6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enal
SMILESCOCOC(C(C)=CCC1CC(O[Si](C)(C)C(C)(C)C)CC2(CCCCO2)O1)C(C)C=O
InChIInChI=1S/C25H46O6Si/c1-19(23(20(2)17-26)28-18-27-6)11-12-21-15-22(31-32(7,8)24(3,4)5)16-25(30-21)13-9-10-14-29-25/h11,17,20-23H,9-10,12-16,18H2,1-8H3
InChIKeyRTRRBUNQRABRDP-UHFFFAOYSA-N
MW470.72 g/mol
LogP5.61
Rot. Bonds10

About 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enal

6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enal (PubChem CID 54285345) has the molecular formula C25H46O6Si and a molecular weight of 470.72 g/mol. Its IUPAC name is 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enal.

Molecular Properties

Compound Name6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enal
PubChem CID54285345
Molecular FormulaC25H46O6Si
Molecular Weight470.72 g/mol
Exact Mass470.31
IUPAC Name6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enal
SMILESCOCOC(C(C)=CCC1CC(O[Si](C)(C)C(C)(C)C)CC2(CCCCO2)O1)C(C)C=O
InChIInChI=1S/C25H46O6Si/c1-19(23(20(2)17-26)28-18-27-6)11-12-21-15-22(31-32(7,8)24(3,4)5)16-25(30-21)13-9-10-14-29-25/h11,17,20-23H,9-10,12-16,18H2,1-8H3
InChIKeyRTRRBUNQRABRDP-UHFFFAOYSA-N
XLogP5.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enal
CID 13934644
6-[4-[Tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enoic acid
CID 57168287
3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propanal
CID 88804008
(2R,6R,8R)-2,8-dimethyl-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-3-en-10-one
CID 10714090
(E,3S,6R)-6-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-4-methyl-3-triethylsilyloxyhept-4-enal
CID 10974388
(Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal
CID 24860181
methyl (2E,4E)-5-[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-oxoocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate
CID 51051083
[(3R,5R,6S,7R,9R,10S,11R)-3,5,7,9,11-pentamethyl-10,12-bis(triethylsilyloxy)dodec-1-en-6-yl] 2-[(2R)-2-[(2E,7R)-7-[tert-butyl(dimethyl)silyl]oxynona-2,8-dien-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate
CID 177504873
(6S,8R,11R,15Z)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-6,8,16,18-tetramethyl-5-[(2S,4R)-4-(2,2,5-trimethyl-1,3-dioxan-4-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
CID 177550031

Frequently Asked Questions

What is the IUPAC name of 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enal?
The IUPAC name of 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enal (CID 54285345) is 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enal.
What is the SMILES notation for 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enal?
The canonical SMILES for 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enal is COCOC(C(C)=CCC1CC(O[Si](C)(C)C(C)(C)C)CC2(CCCCO2)O1)C(C)C=O.
What is the InChIKey of 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enal?
The InChIKey is RTRRBUNQRABRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O6Si/c1-19(23(20(2)17-26)28-18-27-6)11-12-21-15-22(31-32(7,8)24(3,4)5)16-25(30-21)13-9-10-14-29-25/h11,17,20-23H,9-10,12-16,18H2,1-8H3.
What are the key properties of 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enal?
6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enal has a molecular weight of 470.72 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enal is sourced from PubChem (CID 54285345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).