(5R)-5-[(E,1R)-1-hydroxy-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one

C13H20O5 — CID 134861995

IUPAC(5R)-5-[(E,1R)-1-hydroxy-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one
SMILESC[C@@H]1OC(C)(C)O[C@H]1/C=C/[C@@H](O)[C@H]1CCC(=O)O1
InChIInChI=1S/C13H20O5/c1-8-10(18-13(2,3)17-8)5-4-9(14)11-6-7-12(15)16-11/h4-5,8-11,14H,6-7H2,1-3H3/b5-4+/t8-,9+,10-,11+/m0/s1
InChIKeyATMDXGKEXQPZRN-GWUGKKCASA-N
MW256.30 g/mol
LogP1.15
Rot. Bonds3

About (5R)-5-[(E,1R)-1-hydroxy-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one

(5R)-5-[(E,1R)-1-hydroxy-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one (PubChem CID 134861995) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (5R)-5-[(E,1R)-1-hydroxy-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(E,1R)-1-hydroxy-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one
PubChem CID134861995
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(5R)-5-[(E,1R)-1-hydroxy-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one
SMILESC[C@@H]1OC(C)(C)O[C@H]1/C=C/[C@@H](O)[C@H]1CCC(=O)O1
InChIInChI=1S/C13H20O5/c1-8-10(18-13(2,3)17-8)5-4-9(14)11-6-7-12(15)16-11/h4-5,8-11,14H,6-7H2,1-3H3/b5-4+/t8-,9+,10-,11+/m0/s1
InChIKeyATMDXGKEXQPZRN-GWUGKKCASA-N
XLogP1.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R)-5-[(E,1R)-1-hydroxy-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one with MolForge

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Related Compounds

(5R)-5-[(1S,2Z,4E)-1-hydroxyhexa-2,4-dienyl]oxolan-2-one
CID 21582636
Musacin F
CID 10773515
(5R)-5-[(1R,2Z,4E)-1-hydroxyhexa-2,4-dienyl]oxolan-2-one
CID 11665504
Musacin E
CID 10487106
Sapinofuranone B
CID 10487673
(5S)-5-[(1S,2Z,4E)-1-hydroxyhexa-2,4-dienyl]oxolan-2-one
CID 10631273
Sapinofuranone A
CID 10749934
(5S)-5-[(2R,5R)-5-[(1S)-1-hydroxyethyl]-2,5-dihydrofuran-2-yl]oxolan-2-one
CID 162989621
5-(1-Hydroxybut-2-en-1-yl)oxolan-2-one
CID 71353244
5-[(5S)-5-[(1S)-1-hydroxyethyl]-2,5-dihydrofuran-2-yl]oxolan-2-one
CID 44583841
5-[(5R)-5-[(1S)-1-hydroxyethyl]-2,5-dihydrofuran-2-yl]oxolan-2-one
CID 44583842
(5R)-5-[(E,1S)-1-hydroxybut-2-enyl]oxolan-2-one
CID 11321082

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(E,1R)-1-hydroxy-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one?
The IUPAC name of (5R)-5-[(E,1R)-1-hydroxy-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one (CID 134861995) is (5R)-5-[(E,1R)-1-hydroxy-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one.
What is the SMILES notation for (5R)-5-[(E,1R)-1-hydroxy-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one?
The canonical SMILES for (5R)-5-[(E,1R)-1-hydroxy-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one is C[C@@H]1OC(C)(C)O[C@H]1/C=C/[C@@H](O)[C@H]1CCC(=O)O1.
What is the InChIKey of (5R)-5-[(E,1R)-1-hydroxy-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one?
The InChIKey is ATMDXGKEXQPZRN-GWUGKKCASA-N. The full InChI is InChI=1S/C13H20O5/c1-8-10(18-13(2,3)17-8)5-4-9(14)11-6-7-12(15)16-11/h4-5,8-11,14H,6-7H2,1-3H3/b5-4+/t8-,9+,10-,11+/m0/s1.
What are the key properties of (5R)-5-[(E,1R)-1-hydroxy-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one?
(5R)-5-[(E,1R)-1-hydroxy-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one has a molecular weight of 256.30 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(E,1R)-1-hydroxy-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one is sourced from PubChem (CID 134861995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).