2-[(4S,6S)-6-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]acetic acid

C23H44O5Si — CID 25180725

IUPAC2-[(4S,6S)-6-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]acetic acid
SMILESC=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1OC(C)(C)O[C@@H](CC(=O)O)C1(C)C
InChIInChI=1S/C23H44O5Si/c1-13-15(2)19(28-29(11,12)21(4,5)6)16(3)20-22(7,8)17(14-18(24)25)26-23(9,10)27-20/h13,15-17,19-20H,1,14H2,2-12H3,(H,24,25)/t15-,16+,17-,19-,20-/m0/s1
InChIKeyCSOYKSLAPHLOTL-VYMYIBDJSA-N
MW428.69 g/mol
LogP5.86
Rot. Bonds8

About 2-[(4S,6S)-6-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]acetic acid

2-[(4S,6S)-6-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]acetic acid (PubChem CID 25180725) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is 2-[(4S,6S)-6-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,6S)-6-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]acetic acid
PubChem CID25180725
Molecular FormulaC23H44O5Si
Molecular Weight428.69 g/mol
Exact Mass428.30
IUPAC Name2-[(4S,6S)-6-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]acetic acid
SMILESC=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1OC(C)(C)O[C@@H](CC(=O)O)C1(C)C
InChIInChI=1S/C23H44O5Si/c1-13-15(2)19(28-29(11,12)21(4,5)6)16(3)20-22(7,8)17(14-18(24)25)26-23(9,10)27-20/h13,15-17,19-20H,1,14H2,2-12H3,(H,24,25)/t15-,16+,17-,19-,20-/m0/s1
InChIKeyCSOYKSLAPHLOTL-VYMYIBDJSA-N
XLogP5.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6S)-6-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(4S,6S)-6-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]acetic acid (CID 25180725) is 2-[(4S,6S)-6-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S,6S)-6-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4S,6S)-6-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]acetic acid is C=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1OC(C)(C)O[C@@H](CC(=O)O)C1(C)C.
What is the InChIKey of 2-[(4S,6S)-6-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]acetic acid?
The InChIKey is CSOYKSLAPHLOTL-VYMYIBDJSA-N. The full InChI is InChI=1S/C23H44O5Si/c1-13-15(2)19(28-29(11,12)21(4,5)6)16(3)20-22(7,8)17(14-18(24)25)26-23(9,10)27-20/h13,15-17,19-20H,1,14H2,2-12H3,(H,24,25)/t15-,16+,17-,19-,20-/m0/s1.
What are the key properties of 2-[(4S,6S)-6-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]acetic acid?
2-[(4S,6S)-6-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]acetic acid has a molecular weight of 428.69 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,6S)-6-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 25180725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).