methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate

C18H32O4 — CID 10267539

IUPACmethyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate
SMILESC/C=C/[C@@H]1O[C@](C)(C[C@@H](CC)[C@H](O)CC(=O)OC)C[C@H]1CC
InChIInChI=1S/C18H32O4/c1-6-9-16-14(8-3)12-18(4,22-16)11-13(7-2)15(19)10-17(20)21-5/h6,9,13-16,19H,7-8,10-12H2,1-5H3/b9-6+/t13-,14-,15-,16+,18-/m1/s1
InChIKeyBMDDBWUMPTVTHL-QPQQCKHGSA-N
MW312.45 g/mol
LogP3.48
Rot. Bonds8

About methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate

methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate (PubChem CID 10267539) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate
PubChem CID10267539
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namemethyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate
SMILESC/C=C/[C@@H]1O[C@](C)(C[C@@H](CC)[C@H](O)CC(=O)OC)C[C@H]1CC
InChIInChI=1S/C18H32O4/c1-6-9-16-14(8-3)12-18(4,22-16)11-13(7-2)15(19)10-17(20)21-5/h6,9,13-16,19H,7-8,10-12H2,1-5H3/b9-6+/t13-,14-,15-,16+,18-/m1/s1
InChIKeyBMDDBWUMPTVTHL-QPQQCKHGSA-N
XLogP3.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate with MolForge

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Related Compounds

Arctiopicrin
CID 5281423
Plakortide N
CID 10090339
Plakortide M
CID 11724719
2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6E,10Z,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester
CID 5281490
Ecraprost
CID 6917049
[(3aR,4S,9S,10Z,11aS)-9-hydroxy-10-methyl-3,6-dimethylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137640128
6-((1S,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046722
[(2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 2-(5-ethenyl-5-methyloxolan-2-yl)propanoate
CID 45783069
Onopordopicrin
CID 6440861
Kericembrenolide D
CID 10317290
[(3aS,4R,6E,9S,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 44582753
methyl 7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]heptanoate
CID 118713852

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate?
The IUPAC name of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate (CID 10267539) is methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate.
What is the SMILES notation for methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate?
The canonical SMILES for methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate is C/C=C/[C@@H]1O[C@](C)(C[C@@H](CC)[C@H](O)CC(=O)OC)C[C@H]1CC.
What is the InChIKey of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate?
The InChIKey is BMDDBWUMPTVTHL-QPQQCKHGSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-9-16-14(8-3)12-18(4,22-16)11-13(7-2)15(19)10-17(20)21-5/h6,9,13-16,19H,7-8,10-12H2,1-5H3/b9-6+/t13-,14-,15-,16+,18-/m1/s1.
What are the key properties of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate?
methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate has a molecular weight of 312.45 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate is sourced from PubChem (CID 10267539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).