3,3-dimethyl-2-[[(2S,3R)-3-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]butanoic acid

C24H38O5Si — CID 87267398

IUPAC3,3-dimethyl-2-[[(2S,3R)-3-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]butanoic acid
SMILESCC(C)(C)C(OC[C@@H]1OC2(CCCCC2)O[C@@H]1/C=C/C=C/C#C[Si](C)(C)C)C(=O)O
InChIInChI=1S/C24H38O5Si/c1-23(2,3)21(22(25)26)27-18-20-19(14-10-7-8-13-17-30(4,5)6)28-24(29-20)15-11-9-12-16-24/h7-8,10,14,19-21H,9,11-12,15-16,18H2,1-6H3,(H,25,26)/b8-7+,14-10+/t19-,20+,21?/m1/s1
InChIKeyPUMFINBVFHQNLE-UIVKVWAMSA-N
MW434.65 g/mol
LogP4.94
Rot. Bonds6

About 3,3-dimethyl-2-[[(2S,3R)-3-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]butanoic acid

3,3-dimethyl-2-[[(2S,3R)-3-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]butanoic acid (PubChem CID 87267398) has the molecular formula C24H38O5Si and a molecular weight of 434.65 g/mol. Its IUPAC name is 3,3-dimethyl-2-[[(2S,3R)-3-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[[(2S,3R)-3-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]butanoic acid
PubChem CID87267398
Molecular FormulaC24H38O5Si
Molecular Weight434.65 g/mol
Exact Mass434.25
IUPAC Name3,3-dimethyl-2-[[(2S,3R)-3-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]butanoic acid
SMILESCC(C)(C)C(OC[C@@H]1OC2(CCCCC2)O[C@@H]1/C=C/C=C/C#C[Si](C)(C)C)C(=O)O
InChIInChI=1S/C24H38O5Si/c1-23(2,3)21(22(25)26)27-18-20-19(14-10-7-8-13-17-30(4,5)6)28-24(29-20)15-11-9-12-16-24/h7-8,10,14,19-21H,9,11-12,15-16,18H2,1-6H3,(H,25,26)/b8-7+,14-10+/t19-,20+,21?/m1/s1
InChIKeyPUMFINBVFHQNLE-UIVKVWAMSA-N
XLogP4.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[[(2S,3R)-3-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[[(2S,3R)-3-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]butanoic acid (CID 87267398) is 3,3-dimethyl-2-[[(2S,3R)-3-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[[(2S,3R)-3-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[[(2S,3R)-3-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]butanoic acid is CC(C)(C)C(OC[C@@H]1OC2(CCCCC2)O[C@@H]1/C=C/C=C/C#C[Si](C)(C)C)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-[[(2S,3R)-3-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]butanoic acid?
The InChIKey is PUMFINBVFHQNLE-UIVKVWAMSA-N. The full InChI is InChI=1S/C24H38O5Si/c1-23(2,3)21(22(25)26)27-18-20-19(14-10-7-8-13-17-30(4,5)6)28-24(29-20)15-11-9-12-16-24/h7-8,10,14,19-21H,9,11-12,15-16,18H2,1-6H3,(H,25,26)/b8-7+,14-10+/t19-,20+,21?/m1/s1.
What are the key properties of 3,3-dimethyl-2-[[(2S,3R)-3-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]butanoic acid?
3,3-dimethyl-2-[[(2S,3R)-3-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]butanoic acid has a molecular weight of 434.65 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[[(2S,3R)-3-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]butanoic acid is sourced from PubChem (CID 87267398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).