propan-2-yl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate

C13H22O5 — CID 134916318

IUPACpropan-2-yl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
SMILESC=C[C@H](C(O)C(=O)OC(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-6-9(10-7-16-13(4,5)18-10)11(14)12(15)17-8(2)3/h6,8-11,14H,1,7H2,2-5H3/t9-,10+,11?/m0/s1
InChIKeyMMVYKBNUYZGRPF-MTULOOOASA-N
MW258.31 g/mol
LogP1.25
Rot. Bonds5

About propan-2-yl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate

propan-2-yl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate (PubChem CID 134916318) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is propan-2-yl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate.

Molecular Properties

Compound Namepropan-2-yl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
PubChem CID134916318
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namepropan-2-yl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
SMILESC=C[C@H](C(O)C(=O)OC(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-6-9(10-7-16-13(4,5)18-10)11(14)12(15)17-8(2)3/h6,8-11,14H,1,7H2,2-5H3/t9-,10+,11?/m0/s1
InChIKeyMMVYKBNUYZGRPF-MTULOOOASA-N
XLogP1.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate?
The IUPAC name of propan-2-yl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate (CID 134916318) is propan-2-yl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate.
What is the SMILES notation for propan-2-yl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate?
The canonical SMILES for propan-2-yl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate is C=C[C@H](C(O)C(=O)OC(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of propan-2-yl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate?
The InChIKey is MMVYKBNUYZGRPF-MTULOOOASA-N. The full InChI is InChI=1S/C13H22O5/c1-6-9(10-7-16-13(4,5)18-10)11(14)12(15)17-8(2)3/h6,8-11,14H,1,7H2,2-5H3/t9-,10+,11?/m0/s1.
What are the key properties of propan-2-yl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate?
propan-2-yl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate has a molecular weight of 258.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate is sourced from PubChem (CID 134916318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).