(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-3-methoxyoxolan-2-one

C11H18O5 — CID 14486139

IUPAC(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-3-methoxyoxolan-2-one
SMILESCO[C@H]1C(=O)O[C@@H]([C@H](O)/C=C/C(C)C)[C@H]1O
InChIInChI=1S/C11H18O5/c1-6(2)4-5-7(12)9-8(13)10(15-3)11(14)16-9/h4-10,12-13H,1-3H3/b5-4+/t7-,8-,9+,10-/m1/s1
InChIKeyBHBCJEWOTYVESN-DYTXGNJMSA-N
MW230.26 g/mol
LogP-0.14
Rot. Bonds4

About (3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-3-methoxyoxolan-2-one

(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-3-methoxyoxolan-2-one (PubChem CID 14486139) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-3-methoxyoxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-3-methoxyoxolan-2-one
PubChem CID14486139
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-3-methoxyoxolan-2-one
SMILESCO[C@H]1C(=O)O[C@@H]([C@H](O)/C=C/C(C)C)[C@H]1O
InChIInChI=1S/C11H18O5/c1-6(2)4-5-7(12)9-8(13)10(15-3)11(14)16-9/h4-10,12-13H,1-3H3/b5-4+/t7-,8-,9+,10-/m1/s1
InChIKeyBHBCJEWOTYVESN-DYTXGNJMSA-N
XLogP-0.14
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
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 (3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-3-methoxyoxolan-2-one?
The IUPAC name of (3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-3-methoxyoxolan-2-one (CID 14486139) is (3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-3-methoxyoxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-3-methoxyoxolan-2-one?
The canonical SMILES for (3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-3-methoxyoxolan-2-one is CO[C@H]1C(=O)O[C@@H]([C@H](O)/C=C/C(C)C)[C@H]1O.
What is the InChIKey of (3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-3-methoxyoxolan-2-one?
The InChIKey is BHBCJEWOTYVESN-DYTXGNJMSA-N. The full InChI is InChI=1S/C11H18O5/c1-6(2)4-5-7(12)9-8(13)10(15-3)11(14)16-9/h4-10,12-13H,1-3H3/b5-4+/t7-,8-,9+,10-/m1/s1.
What are the key properties of (3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-3-methoxyoxolan-2-one?
(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-3-methoxyoxolan-2-one has a molecular weight of 230.26 g/mol, XLogP of -0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-3-methoxyoxolan-2-one is sourced from PubChem (CID 14486139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).