ethyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate

C16H26O5 — CID 45101603

IUPACethyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
SMILESC=C[C@H]1OC(CC)(CC)O[C@H]1[C@@H](O)CC(=C)C(=O)OCC
InChIInChI=1S/C16H26O5/c1-6-13-14(21-16(7-2,8-3)20-13)12(17)10-11(5)15(18)19-9-4/h6,12-14,17H,1,5,7-10H2,2-4H3/t12-,13+,14-/m0/s1
InChIKeyRXAJJXWERSOKSV-MJBXVCDLSA-N
MW298.38 g/mol
LogP2.34
Rot. Bonds8

About ethyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate

ethyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate (PubChem CID 45101603) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
PubChem CID45101603
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Nameethyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
SMILESC=C[C@H]1OC(CC)(CC)O[C@H]1[C@@H](O)CC(=C)C(=O)OCC
InChIInChI=1S/C16H26O5/c1-6-13-14(21-16(7-2,8-3)20-13)12(17)10-11(5)15(18)19-9-4/h6,12-14,17H,1,5,7-10H2,2-4H3/t12-,13+,14-/m0/s1
InChIKeyRXAJJXWERSOKSV-MJBXVCDLSA-N
XLogP2.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
The IUPAC name of ethyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate (CID 45101603) is ethyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for ethyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
The canonical SMILES for ethyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate is C=C[C@H]1OC(CC)(CC)O[C@H]1[C@@H](O)CC(=C)C(=O)OCC.
What is the InChIKey of ethyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
The InChIKey is RXAJJXWERSOKSV-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H26O5/c1-6-13-14(21-16(7-2,8-3)20-13)12(17)10-11(5)15(18)19-9-4/h6,12-14,17H,1,5,7-10H2,2-4H3/t12-,13+,14-/m0/s1.
What are the key properties of ethyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
ethyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate has a molecular weight of 298.38 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 45101603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).