2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetic acid

C17H26O5Si — CID 87267174

IUPAC2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetic acid
SMILESCC1(C)O[C@@H](COCC(=O)O)[C@@H](/C=C/C=C/C#C[Si](C)(C)C)O1
InChIInChI=1S/C17H26O5Si/c1-17(2)21-14(15(22-17)12-20-13-16(18)19)10-8-6-7-9-11-23(3,4)5/h6-8,10,14-15H,12-13H2,1-5H3,(H,18,19)/b7-6+,10-8+/t14-,15+/m1/s1
InChIKeyMMFDCCYPTJYTCB-NDZYOWQFSA-N
MW338.48 g/mol
LogP2.60
Rot. Bonds6

About 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetic acid

2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetic acid (PubChem CID 87267174) has the molecular formula C17H26O5Si and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetic acid
PubChem CID87267174
Molecular FormulaC17H26O5Si
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetic acid
SMILESCC1(C)O[C@@H](COCC(=O)O)[C@@H](/C=C/C=C/C#C[Si](C)(C)C)O1
InChIInChI=1S/C17H26O5Si/c1-17(2)21-14(15(22-17)12-20-13-16(18)19)10-8-6-7-9-11-23(3,4)5/h6-8,10,14-15H,12-13H2,1-5H3,(H,18,19)/b7-6+,10-8+/t14-,15+/m1/s1
InChIKeyMMFDCCYPTJYTCB-NDZYOWQFSA-N
XLogP2.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.60
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 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetic acid?
The IUPAC name of 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetic acid (CID 87267174) is 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetic acid is CC1(C)O[C@@H](COCC(=O)O)[C@@H](/C=C/C=C/C#C[Si](C)(C)C)O1.
What is the InChIKey of 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetic acid?
The InChIKey is MMFDCCYPTJYTCB-NDZYOWQFSA-N. The full InChI is InChI=1S/C17H26O5Si/c1-17(2)21-14(15(22-17)12-20-13-16(18)19)10-8-6-7-9-11-23(3,4)5/h6-8,10,14-15H,12-13H2,1-5H3,(H,18,19)/b7-6+,10-8+/t14-,15+/m1/s1.
What are the key properties of 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetic acid?
2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetic acid has a molecular weight of 338.48 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetic acid is sourced from PubChem (CID 87267174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).