(4S,5S,6S)-4-hydroxy-5-methyl-6-prop-1-enyloxan-2-one

C9H14O3 — CID 139590654

IUPAC(4S,5S,6S)-4-hydroxy-5-methyl-6-prop-1-enyloxan-2-one
SMILESCC=C[C@@H]1OC(=O)C[C@H](O)[C@@H]1C
InChIInChI=1S/C9H14O3/c1-3-4-8-6(2)7(10)5-9(11)12-8/h3-4,6-8,10H,5H2,1-2H3/t6-,7-,8-/m0/s1
InChIKeyUHQLZADFLWDALF-FXQIFTODSA-N
MW170.21 g/mol
LogP0.88
Rot. Bonds1

About (4S,5S,6S)-4-hydroxy-5-methyl-6-prop-1-enyloxan-2-one

(4S,5S,6S)-4-hydroxy-5-methyl-6-prop-1-enyloxan-2-one (PubChem CID 139590654) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4S,5S,6S)-4-hydroxy-5-methyl-6-prop-1-enyloxan-2-one.

Molecular Properties

Compound Name(4S,5S,6S)-4-hydroxy-5-methyl-6-prop-1-enyloxan-2-one
PubChem CID139590654
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4S,5S,6S)-4-hydroxy-5-methyl-6-prop-1-enyloxan-2-one
SMILESCC=C[C@@H]1OC(=O)C[C@H](O)[C@@H]1C
InChIInChI=1S/C9H14O3/c1-3-4-8-6(2)7(10)5-9(11)12-8/h3-4,6-8,10H,5H2,1-2H3/t6-,7-,8-/m0/s1
InChIKeyUHQLZADFLWDALF-FXQIFTODSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-Dehydro-txb2
CID 5280891
11-Dehydrothromboxane
CID 53477781
11-dehydro-TXB3
CID 16061115
11-Dehydro-2,3-dinor-txb2
CID 35024530
(4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
CID 14376452
(4R,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
CID 14376453
Prelactone C
CID 10899107
11-dehydro-thromboxane B2(1-)
CID 25886395
[(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate
CID 155523764
8-hydroxylhelicascolide A
CID 155561241
Helicascolide A
CID 6439087
Helicascolide D
CID 145721060

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-4-hydroxy-5-methyl-6-prop-1-enyloxan-2-one?
The IUPAC name of (4S,5S,6S)-4-hydroxy-5-methyl-6-prop-1-enyloxan-2-one (CID 139590654) is (4S,5S,6S)-4-hydroxy-5-methyl-6-prop-1-enyloxan-2-one.
What is the SMILES notation for (4S,5S,6S)-4-hydroxy-5-methyl-6-prop-1-enyloxan-2-one?
The canonical SMILES for (4S,5S,6S)-4-hydroxy-5-methyl-6-prop-1-enyloxan-2-one is CC=C[C@@H]1OC(=O)C[C@H](O)[C@@H]1C.
What is the InChIKey of (4S,5S,6S)-4-hydroxy-5-methyl-6-prop-1-enyloxan-2-one?
The InChIKey is UHQLZADFLWDALF-FXQIFTODSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-8-6(2)7(10)5-9(11)12-8/h3-4,6-8,10H,5H2,1-2H3/t6-,7-,8-/m0/s1.
What are the key properties of (4S,5S,6S)-4-hydroxy-5-methyl-6-prop-1-enyloxan-2-one?
(4S,5S,6S)-4-hydroxy-5-methyl-6-prop-1-enyloxan-2-one has a molecular weight of 170.21 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-4-hydroxy-5-methyl-6-prop-1-enyloxan-2-one is sourced from PubChem (CID 139590654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).