(3S,5S)-5-[(E,3S,4R)-3,4-dihydroxyhept-1-enyl]-3-methyloxolan-2-one

C12H20O4 — CID 139591533

IUPAC(3S,5S)-5-[(E,3S,4R)-3,4-dihydroxyhept-1-enyl]-3-methyloxolan-2-one
SMILESCCC[C@@H](O)[C@@H](O)/C=C/[C@@H]1C[C@H](C)C(=O)O1
InChIInChI=1S/C12H20O4/c1-3-4-10(13)11(14)6-5-9-7-8(2)12(15)16-9/h5-6,8-11,13-14H,3-4,7H2,1-2H3/b6-5+/t8-,9+,10+,11-/m0/s1
InChIKeyYSBXVJRSDSTXTB-BOOWNLRVSA-N
MW228.29 g/mol
LogP1.02
Rot. Bonds5

About (3S,5S)-5-[(E,3S,4R)-3,4-dihydroxyhept-1-enyl]-3-methyloxolan-2-one

(3S,5S)-5-[(E,3S,4R)-3,4-dihydroxyhept-1-enyl]-3-methyloxolan-2-one (PubChem CID 139591533) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3S,5S)-5-[(E,3S,4R)-3,4-dihydroxyhept-1-enyl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[(E,3S,4R)-3,4-dihydroxyhept-1-enyl]-3-methyloxolan-2-one
PubChem CID139591533
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3S,5S)-5-[(E,3S,4R)-3,4-dihydroxyhept-1-enyl]-3-methyloxolan-2-one
SMILESCCC[C@@H](O)[C@@H](O)/C=C/[C@@H]1C[C@H](C)C(=O)O1
InChIInChI=1S/C12H20O4/c1-3-4-10(13)11(14)6-5-9-7-8(2)12(15)16-9/h5-6,8-11,13-14H,3-4,7H2,1-2H3/b6-5+/t8-,9+,10+,11-/m0/s1
InChIKeyYSBXVJRSDSTXTB-BOOWNLRVSA-N
XLogP1.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3S,5S)-5-[(E,3S,4R)-3,4-dihydroxyhept-1-enyl]-3-methyloxolan-2-one?
The IUPAC name of (3S,5S)-5-[(E,3S,4R)-3,4-dihydroxyhept-1-enyl]-3-methyloxolan-2-one (CID 139591533) is (3S,5S)-5-[(E,3S,4R)-3,4-dihydroxyhept-1-enyl]-3-methyloxolan-2-one.
What is the SMILES notation for (3S,5S)-5-[(E,3S,4R)-3,4-dihydroxyhept-1-enyl]-3-methyloxolan-2-one?
The canonical SMILES for (3S,5S)-5-[(E,3S,4R)-3,4-dihydroxyhept-1-enyl]-3-methyloxolan-2-one is CCC[C@@H](O)[C@@H](O)/C=C/[C@@H]1C[C@H](C)C(=O)O1.
What is the InChIKey of (3S,5S)-5-[(E,3S,4R)-3,4-dihydroxyhept-1-enyl]-3-methyloxolan-2-one?
The InChIKey is YSBXVJRSDSTXTB-BOOWNLRVSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-4-10(13)11(14)6-5-9-7-8(2)12(15)16-9/h5-6,8-11,13-14H,3-4,7H2,1-2H3/b6-5+/t8-,9+,10+,11-/m0/s1.
What are the key properties of (3S,5S)-5-[(E,3S,4R)-3,4-dihydroxyhept-1-enyl]-3-methyloxolan-2-one?
(3S,5S)-5-[(E,3S,4R)-3,4-dihydroxyhept-1-enyl]-3-methyloxolan-2-one has a molecular weight of 228.29 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(E,3S,4R)-3,4-dihydroxyhept-1-enyl]-3-methyloxolan-2-one is sourced from PubChem (CID 139591533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).