(2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one

C12H18O4 — CID 155539748

IUPAC(2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one
SMILESCCCC[C@H](O)/C=C\[C@@H]1OC(=O)C=C[C@@H]1O
InChIInChI=1S/C12H18O4/c1-2-3-4-9(13)5-7-11-10(14)6-8-12(15)16-11/h5-11,13-14H,2-4H2,1H3/b7-5-/t9-,10-,11-/m0/s1
InChIKeyVVSJXRAJHKIKMQ-NGWVKSOJSA-N
MW226.27 g/mol
LogP0.94
Rot. Bonds5

About (2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one

(2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one (PubChem CID 155539748) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one
PubChem CID155539748
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one
SMILESCCCC[C@H](O)/C=C\[C@@H]1OC(=O)C=C[C@@H]1O
InChIInChI=1S/C12H18O4/c1-2-3-4-9(13)5-7-11-10(14)6-8-12(15)16-11/h5-11,13-14H,2-4H2,1H3/b7-5-/t9-,10-,11-/m0/s1
InChIKeyVVSJXRAJHKIKMQ-NGWVKSOJSA-N
XLogP0.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.94
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 (2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one (CID 155539748) is (2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one is CCCC[C@H](O)/C=C\[C@@H]1OC(=O)C=C[C@@H]1O.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one?
The InChIKey is VVSJXRAJHKIKMQ-NGWVKSOJSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-3-4-9(13)5-7-11-10(14)6-8-12(15)16-11/h5-11,13-14H,2-4H2,1H3/b7-5-/t9-,10-,11-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one?
(2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one has a molecular weight of 226.27 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 155539748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).