(4S,5R)-3-[(2R,3S)-2,3-dihydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one

C9H14O5 — CID 146682588

IUPAC(4S,5R)-3-[(2R,3S)-2,3-dihydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one
SMILESC[C@H](O)[C@H](O)C=C1C(=O)O[C@H](C)[C@H]1O
InChIInChI=1S/C9H14O5/c1-4(10)7(11)3-6-8(12)5(2)14-9(6)13/h3-5,7-8,10-12H,1-2H3/t4-,5+,7+,8+/m0/s1
InChIKeyMCRAZTCIOWXLIZ-LRSZDJBLSA-N
MW202.21 g/mol
LogP-1.04
Rot. Bonds2

About (4S,5R)-3-[(2R,3S)-2,3-dihydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one

(4S,5R)-3-[(2R,3S)-2,3-dihydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one (PubChem CID 146682588) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (4S,5R)-3-[(2R,3S)-2,3-dihydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[(2R,3S)-2,3-dihydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one
PubChem CID146682588
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(4S,5R)-3-[(2R,3S)-2,3-dihydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one
SMILESC[C@H](O)[C@H](O)C=C1C(=O)O[C@H](C)[C@H]1O
InChIInChI=1S/C9H14O5/c1-4(10)7(11)3-6-8(12)5(2)14-9(6)13/h3-5,7-8,10-12H,1-2H3/t4-,5+,7+,8+/m0/s1
InChIKeyMCRAZTCIOWXLIZ-LRSZDJBLSA-N
XLogP-1.04
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[(2R,3S)-2,3-dihydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of (4S,5R)-3-[(2R,3S)-2,3-dihydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one (CID 146682588) is (4S,5R)-3-[(2R,3S)-2,3-dihydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (4S,5R)-3-[(2R,3S)-2,3-dihydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for (4S,5R)-3-[(2R,3S)-2,3-dihydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one is C[C@H](O)[C@H](O)C=C1C(=O)O[C@H](C)[C@H]1O.
What is the InChIKey of (4S,5R)-3-[(2R,3S)-2,3-dihydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is MCRAZTCIOWXLIZ-LRSZDJBLSA-N. The full InChI is InChI=1S/C9H14O5/c1-4(10)7(11)3-6-8(12)5(2)14-9(6)13/h3-5,7-8,10-12H,1-2H3/t4-,5+,7+,8+/m0/s1.
What are the key properties of (4S,5R)-3-[(2R,3S)-2,3-dihydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one?
(4S,5R)-3-[(2R,3S)-2,3-dihydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 202.21 g/mol, XLogP of -1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[(2R,3S)-2,3-dihydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 146682588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).