(2S)-5-[(S)-hydroxy-[(2S)-4-methylidene-5-oxooxolan-2-yl]methyl]-2-propan-2-ylhex-5-enoic acid

C15H22O5 — CID 162991788

IUPAC(2S)-5-[(S)-hydroxy-[(2S)-4-methylidene-5-oxooxolan-2-yl]methyl]-2-propan-2-ylhex-5-enoic acid
SMILESC=C1C[C@@H]([C@@H](O)C(=C)CC[C@H](C(=O)O)C(C)C)OC1=O
InChIInChI=1S/C15H22O5/c1-8(2)11(14(17)18)6-5-9(3)13(16)12-7-10(4)15(19)20-12/h8,11-13,16H,3-7H2,1-2H3,(H,17,18)/t11-,12-,13-/m0/s1
InChIKeyQGYPIBCFXGALTF-AVGNSLFASA-N
MW282.34 g/mol
LogP1.91
Rot. Bonds7

About (2S)-5-[(S)-hydroxy-[(2S)-4-methylidene-5-oxooxolan-2-yl]methyl]-2-propan-2-ylhex-5-enoic acid

(2S)-5-[(S)-hydroxy-[(2S)-4-methylidene-5-oxooxolan-2-yl]methyl]-2-propan-2-ylhex-5-enoic acid (PubChem CID 162991788) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2S)-5-[(S)-hydroxy-[(2S)-4-methylidene-5-oxooxolan-2-yl]methyl]-2-propan-2-ylhex-5-enoic acid.

Molecular Properties

Compound Name(2S)-5-[(S)-hydroxy-[(2S)-4-methylidene-5-oxooxolan-2-yl]methyl]-2-propan-2-ylhex-5-enoic acid
PubChem CID162991788
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(2S)-5-[(S)-hydroxy-[(2S)-4-methylidene-5-oxooxolan-2-yl]methyl]-2-propan-2-ylhex-5-enoic acid
SMILESC=C1C[C@@H]([C@@H](O)C(=C)CC[C@H](C(=O)O)C(C)C)OC1=O
InChIInChI=1S/C15H22O5/c1-8(2)11(14(17)18)6-5-9(3)13(16)12-7-10(4)15(19)20-12/h8,11-13,16H,3-7H2,1-2H3,(H,17,18)/t11-,12-,13-/m0/s1
InChIKeyQGYPIBCFXGALTF-AVGNSLFASA-N
XLogP1.91
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Oxireno(4,5)cyclodeca(1,2-b)furan-8(1aH)-one, 6-(acetyloxy)decahydro-10-hydroxy-1a,5-dimethyl-9-methylene-, (1aR,5R,6R,6aS,9aR,10R,10aR)-
CID 14021261
8-Hydroxy-6,8-dimethyl-3-methylidenehexahydrospiro(cyclohepta(b)furan-7,2'-oxolane)-2,5'(3H)-dione
CID 98331
Altamisic acid
CID 15143694
Sinulaflexiolide F
CID 24970446
(1S,2S,4R,7E,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 10754094
Melampomagnolide B
CID 52918137
3beta-Hydroxyparthenolide
CID 138911145
Sinulaflexiolide E
CID 24970447
(1S,2S,3R,6R,7R,10S)-2,7-dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one
CID 42601483
Psilostachyin A
CID 5320767
Querciformolide B
CID 25135436
Querciformolide D
CID 25135437

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(S)-hydroxy-[(2S)-4-methylidene-5-oxooxolan-2-yl]methyl]-2-propan-2-ylhex-5-enoic acid?
The IUPAC name of (2S)-5-[(S)-hydroxy-[(2S)-4-methylidene-5-oxooxolan-2-yl]methyl]-2-propan-2-ylhex-5-enoic acid (CID 162991788) is (2S)-5-[(S)-hydroxy-[(2S)-4-methylidene-5-oxooxolan-2-yl]methyl]-2-propan-2-ylhex-5-enoic acid.
What is the SMILES notation for (2S)-5-[(S)-hydroxy-[(2S)-4-methylidene-5-oxooxolan-2-yl]methyl]-2-propan-2-ylhex-5-enoic acid?
The canonical SMILES for (2S)-5-[(S)-hydroxy-[(2S)-4-methylidene-5-oxooxolan-2-yl]methyl]-2-propan-2-ylhex-5-enoic acid is C=C1C[C@@H]([C@@H](O)C(=C)CC[C@H](C(=O)O)C(C)C)OC1=O.
What is the InChIKey of (2S)-5-[(S)-hydroxy-[(2S)-4-methylidene-5-oxooxolan-2-yl]methyl]-2-propan-2-ylhex-5-enoic acid?
The InChIKey is QGYPIBCFXGALTF-AVGNSLFASA-N. The full InChI is InChI=1S/C15H22O5/c1-8(2)11(14(17)18)6-5-9(3)13(16)12-7-10(4)15(19)20-12/h8,11-13,16H,3-7H2,1-2H3,(H,17,18)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-5-[(S)-hydroxy-[(2S)-4-methylidene-5-oxooxolan-2-yl]methyl]-2-propan-2-ylhex-5-enoic acid?
(2S)-5-[(S)-hydroxy-[(2S)-4-methylidene-5-oxooxolan-2-yl]methyl]-2-propan-2-ylhex-5-enoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(S)-hydroxy-[(2S)-4-methylidene-5-oxooxolan-2-yl]methyl]-2-propan-2-ylhex-5-enoic acid is sourced from PubChem (CID 162991788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).