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

C12H20O5 — CID 67242024

IUPAC(3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyhept-2-enyl]-3-methoxyoxolan-2-one
SMILESCCCCC=C[C@@H](O)[C@@H]1OC(=O)[C@H](OC)[C@@H]1O
InChIInChI=1S/C12H20O5/c1-3-4-5-6-7-8(13)10-9(14)11(16-2)12(15)17-10/h6-11,13-14H,3-5H2,1-2H3/t8-,9-,10+,11-/m1/s1
InChIKeyXPMJAEZPMCGDAK-CHWFTXMASA-N
MW244.29 g/mol
LogP0.40
Rot. Bonds6

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

(3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyhept-2-enyl]-3-methoxyoxolan-2-one (PubChem CID 67242024) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyhept-2-enyl]-3-methoxyoxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyhept-2-enyl]-3-methoxyoxolan-2-one
PubChem CID67242024
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyhept-2-enyl]-3-methoxyoxolan-2-one
SMILESCCCCC=C[C@@H](O)[C@@H]1OC(=O)[C@H](OC)[C@@H]1O
InChIInChI=1S/C12H20O5/c1-3-4-5-6-7-8(13)10-9(14)11(16-2)12(15)17-10/h6-11,13-14H,3-5H2,1-2H3/t8-,9-,10+,11-/m1/s1
InChIKeyXPMJAEZPMCGDAK-CHWFTXMASA-N
XLogP0.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(1R)-1-hydroxyhept-2-enyl]-3-methoxyoxolan-2-one?
The IUPAC name of (3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyhept-2-enyl]-3-methoxyoxolan-2-one (CID 67242024) is (3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyhept-2-enyl]-3-methoxyoxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyhept-2-enyl]-3-methoxyoxolan-2-one?
The canonical SMILES for (3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyhept-2-enyl]-3-methoxyoxolan-2-one is CCCCC=C[C@@H](O)[C@@H]1OC(=O)[C@H](OC)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyhept-2-enyl]-3-methoxyoxolan-2-one?
The InChIKey is XPMJAEZPMCGDAK-CHWFTXMASA-N. The full InChI is InChI=1S/C12H20O5/c1-3-4-5-6-7-8(13)10-9(14)11(16-2)12(15)17-10/h6-11,13-14H,3-5H2,1-2H3/t8-,9-,10+,11-/m1/s1.
What are the key properties of (3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyhept-2-enyl]-3-methoxyoxolan-2-one?
(3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyhept-2-enyl]-3-methoxyoxolan-2-one has a molecular weight of 244.29 g/mol, XLogP of 0.40, 6 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-[(1R)-1-hydroxyhept-2-enyl]-3-methoxyoxolan-2-one is sourced from PubChem (CID 67242024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).