(3S,4R,5R)-3-(1-ethoxyethoxy)-4-methyl-5-[(2R)-pent-3-yn-2-yl]oxolan-2-one

C14H22O4 — CID 135050476

IUPAC(3S,4R,5R)-3-(1-ethoxyethoxy)-4-methyl-5-[(2R)-pent-3-yn-2-yl]oxolan-2-one
SMILESCC#C[C@@H](C)[C@H]1OC(=O)[C@@H](OC(C)OCC)[C@@H]1C
InChIInChI=1S/C14H22O4/c1-6-8-9(3)12-10(4)13(14(15)18-12)17-11(5)16-7-2/h9-13H,7H2,1-5H3/t9-,10-,11?,12-,13+/m1/s1
InChIKeyARSMHDIFETXVBS-XQHREUISSA-N
MW254.33 g/mol
LogP1.98
Rot. Bonds5

About (3S,4R,5R)-3-(1-ethoxyethoxy)-4-methyl-5-[(2R)-pent-3-yn-2-yl]oxolan-2-one

(3S,4R,5R)-3-(1-ethoxyethoxy)-4-methyl-5-[(2R)-pent-3-yn-2-yl]oxolan-2-one (PubChem CID 135050476) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (3S,4R,5R)-3-(1-ethoxyethoxy)-4-methyl-5-[(2R)-pent-3-yn-2-yl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-(1-ethoxyethoxy)-4-methyl-5-[(2R)-pent-3-yn-2-yl]oxolan-2-one
PubChem CID135050476
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(3S,4R,5R)-3-(1-ethoxyethoxy)-4-methyl-5-[(2R)-pent-3-yn-2-yl]oxolan-2-one
SMILESCC#C[C@@H](C)[C@H]1OC(=O)[C@@H](OC(C)OCC)[C@@H]1C
InChIInChI=1S/C14H22O4/c1-6-8-9(3)12-10(4)13(14(15)18-12)17-11(5)16-7-2/h9-13H,7H2,1-5H3/t9-,10-,11?,12-,13+/m1/s1
InChIKeyARSMHDIFETXVBS-XQHREUISSA-N
XLogP1.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one
CID 45096004
2-[(3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenylazetidin-1-yl]-2-oxoethanethial
CID 18397610
1,1-diethoxyethane
CID 7765
3-(1-ethoxyethoxy)oxetane
CID 13153906
3-[(1S)-1-ethoxyethoxy]oxetane
CID 86317317
(3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one
CID 92979432
(1R,4R,5S)-6,6-dimethyl-4-[(4S)-6-methylhept-2-yn-4-yl]oxy-3-oxabicyclo[3.1.0]hexan-2-one
CID 11010384
1,1-diethoxyethane;sulfane
CID 87563963
3-(1-hydroxy-2-methylbutoxy)-4-iodo-5-methyloxolan-2-one
CID 170196515
[4-methyl-5-(2-methylhexan-3-yl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate
CID 154946690
1,1-diethoxyethane;1,3,5-trimethylbenzene
CID 66684886
(2R,3R,6S)-6-(1-ethoxyethoxy)-2-[(2S,3R)-3-methyloxiran-2-yl]-3,6-dihydro-2H-pyran-3-ol
CID 11064625

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-(1-ethoxyethoxy)-4-methyl-5-[(2R)-pent-3-yn-2-yl]oxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-(1-ethoxyethoxy)-4-methyl-5-[(2R)-pent-3-yn-2-yl]oxolan-2-one (CID 135050476) is (3S,4R,5R)-3-(1-ethoxyethoxy)-4-methyl-5-[(2R)-pent-3-yn-2-yl]oxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-(1-ethoxyethoxy)-4-methyl-5-[(2R)-pent-3-yn-2-yl]oxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-(1-ethoxyethoxy)-4-methyl-5-[(2R)-pent-3-yn-2-yl]oxolan-2-one is CC#C[C@@H](C)[C@H]1OC(=O)[C@@H](OC(C)OCC)[C@@H]1C.
What is the InChIKey of (3S,4R,5R)-3-(1-ethoxyethoxy)-4-methyl-5-[(2R)-pent-3-yn-2-yl]oxolan-2-one?
The InChIKey is ARSMHDIFETXVBS-XQHREUISSA-N. The full InChI is InChI=1S/C14H22O4/c1-6-8-9(3)12-10(4)13(14(15)18-12)17-11(5)16-7-2/h9-13H,7H2,1-5H3/t9-,10-,11?,12-,13+/m1/s1.
What are the key properties of (3S,4R,5R)-3-(1-ethoxyethoxy)-4-methyl-5-[(2R)-pent-3-yn-2-yl]oxolan-2-one?
(3S,4R,5R)-3-(1-ethoxyethoxy)-4-methyl-5-[(2R)-pent-3-yn-2-yl]oxolan-2-one has a molecular weight of 254.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-(1-ethoxyethoxy)-4-methyl-5-[(2R)-pent-3-yn-2-yl]oxolan-2-one is sourced from PubChem (CID 135050476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).