(3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one

C12H20O3 — CID 91236556

IUPAC(3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one
SMILESCC=C[C@H](C)[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H]1C
InChIInChI=1S/C12H20O3/c1-5-6-7(2)11-8(3)10(13)9(4)12(14)15-11/h5-11,13H,1-4H3/t7-,8-,9+,10-,11-/m0/s1
InChIKeySQBKXUQJKLYVJG-HHKYUTTNSA-N
MW212.29 g/mol
LogP1.76
Rot. Bonds2

About (3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one

(3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one (PubChem CID 91236556) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one
PubChem CID91236556
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one
SMILESCC=C[C@H](C)[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H]1C
InChIInChI=1S/C12H20O3/c1-5-6-7(2)11-8(3)10(13)9(4)12(14)15-11/h5-11,13H,1-4H3/t7-,8-,9+,10-,11-/m0/s1
InChIKeySQBKXUQJKLYVJG-HHKYUTTNSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one with MolForge

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Related Compounds

4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one
CID 13237842
(3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one
CID 45096004
(3R,4R,5R,6R)-4-hydroxy-3,5,6-trimethyloxan-2-one
CID 58594793
(3R)-5-[(E,1R)-3-cyclopentyl-1-hydroxyprop-2-enyl]-4-hydroxy-3-methyloxolan-2-one
CID 71158035
(3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one
CID 92979432
(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
CID 59511089
5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one
CID 135159867
(4R,5R,6R)-4-hydroxy-5,6-diiodo-3-methyloxan-2-one
CID 89066299
(3S,4R,5S,6S)-4-hydroxy-6-(3-hydroxypropyl)-3,5-dimethyloxan-2-one
CID 46894503
(4R,5R)-3,4-dihydroxy-5-(2-methylpropyl)oxolan-2-one
CID 58151972
(3S,4R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 144754191
(5R)-4-hydroxy-5-propan-2-yl-3-prop-2-enyloxolan-2-one
CID 142893830

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one?
The IUPAC name of (3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one (CID 91236556) is (3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one.
What is the SMILES notation for (3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one?
The canonical SMILES for (3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one is CC=C[C@H](C)[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H]1C.
What is the InChIKey of (3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one?
The InChIKey is SQBKXUQJKLYVJG-HHKYUTTNSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-6-7(2)11-8(3)10(13)9(4)12(14)15-11/h5-11,13H,1-4H3/t7-,8-,9+,10-,11-/m0/s1.
What are the key properties of (3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one?
(3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one has a molecular weight of 212.29 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one is sourced from PubChem (CID 91236556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).