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

C17H28O7 — CID 10246905

IUPACethyl (4S)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
SMILESC=C(C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)C(=O)OCC
InChIInChI=1S/C17H28O7/c1-7-20-15(19)10(2)8-11(18)13-14(24-17(5,6)23-13)12-9-21-16(3,4)22-12/h11-14,18H,2,7-9H2,1,3-6H3/t11-,12+,13+,14+/m0/s1
InChIKeyUWMPPIJTGZREPJ-REWJHTLYSA-N
MW344.40 g/mol
LogP1.53
Rot. Bonds6

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

ethyl (4S)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate (PubChem CID 10246905) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is ethyl (4S)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl (4S)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
PubChem CID10246905
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Nameethyl (4S)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
SMILESC=C(C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)C(=O)OCC
InChIInChI=1S/C17H28O7/c1-7-20-15(19)10(2)8-11(18)13-14(24-17(5,6)23-13)12-9-21-16(3,4)22-12/h11-14,18H,2,7-9H2,1,3-6H3/t11-,12+,13+,14+/m0/s1
InChIKeyUWMPPIJTGZREPJ-REWJHTLYSA-N
XLogP1.53
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (4S)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
The IUPAC name of ethyl (4S)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate (CID 10246905) is ethyl (4S)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for ethyl (4S)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
The canonical SMILES for ethyl (4S)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate is C=C(C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)C(=O)OCC.
What is the InChIKey of ethyl (4S)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
The InChIKey is UWMPPIJTGZREPJ-REWJHTLYSA-N. The full InChI is InChI=1S/C17H28O7/c1-7-20-15(19)10(2)8-11(18)13-14(24-17(5,6)23-13)12-9-21-16(3,4)22-12/h11-14,18H,2,7-9H2,1,3-6H3/t11-,12+,13+,14+/m0/s1.
What are the key properties of ethyl (4S)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
ethyl (4S)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate has a molecular weight of 344.40 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 10246905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).