(2S,5S)-5-ethenyl-2-methyl-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]oxolane

C14H22O3 — CID 11961349

IUPAC(2S,5S)-5-ethenyl-2-methyl-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]oxolane
SMILESC=C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@H]3CO3)O2)O1
InChIInChI=1S/C14H22O3/c1-4-10-5-7-13(2,16-10)11-6-8-14(3,17-11)12-9-15-12/h4,10-12H,1,5-9H2,2-3H3/t10-,11-,12-,13+,14+/m1/s1
InChIKeyPQAKPTYSGJIBEQ-POQQGIQPSA-N
MW238.33 g/mol
LogP2.45
Rot. Bonds3

About (2S,5S)-5-ethenyl-2-methyl-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]oxolane

(2S,5S)-5-ethenyl-2-methyl-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]oxolane (PubChem CID 11961349) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2S,5S)-5-ethenyl-2-methyl-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]oxolane.

Molecular Properties

Compound Name(2S,5S)-5-ethenyl-2-methyl-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]oxolane
PubChem CID11961349
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(2S,5S)-5-ethenyl-2-methyl-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]oxolane
SMILESC=C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@H]3CO3)O2)O1
InChIInChI=1S/C14H22O3/c1-4-10-5-7-13(2,16-10)11-6-8-14(3,17-11)12-9-15-12/h4,10-12H,1,5-9H2,2-3H3/t10-,11-,12-,13+,14+/m1/s1
InChIKeyPQAKPTYSGJIBEQ-POQQGIQPSA-N
XLogP2.45
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2,2-dimethyl-4-[(2R,5R)-2-methyl-5-[(2R)-2-methyloxiran-2-yl]oxolan-2-yl]-1,3-dioxolane
CID 11368493
5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
CID 46212697
(1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
CID 91751113
(1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 165344211
2,8-bis(ethenyl)-1,7-dioxaspiro[5.5]undecane
CID 134840281
(2R,8R)-2,8-bis(ethenyl)-1,7-dioxaspiro[5.5]undecane
CID 101440859
1-methyl-4-[5-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]oxy]-1,3-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane
CID 58908107
(1R,4S,6R,10E,14R,16R,19R,21S,25E,29R)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione
CID 20704349
(1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione
CID 10346984
(1R,4S,6R,10E,14S,16S,19R,21S,25E,29R)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione
CID 20704529
5,10,14,17,17-pentamethyl-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-14-ol
CID 45028614
(1S,2R,4S,7S,9R,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
CID 101151058

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-ethenyl-2-methyl-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]oxolane?
The IUPAC name of (2S,5S)-5-ethenyl-2-methyl-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]oxolane (CID 11961349) is (2S,5S)-5-ethenyl-2-methyl-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]oxolane.
What is the SMILES notation for (2S,5S)-5-ethenyl-2-methyl-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]oxolane?
The canonical SMILES for (2S,5S)-5-ethenyl-2-methyl-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]oxolane is C=C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@H]3CO3)O2)O1.
What is the InChIKey of (2S,5S)-5-ethenyl-2-methyl-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]oxolane?
The InChIKey is PQAKPTYSGJIBEQ-POQQGIQPSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-10-5-7-13(2,16-10)11-6-8-14(3,17-11)12-9-15-12/h4,10-12H,1,5-9H2,2-3H3/t10-,11-,12-,13+,14+/m1/s1.
What are the key properties of (2S,5S)-5-ethenyl-2-methyl-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]oxolane?
(2S,5S)-5-ethenyl-2-methyl-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]oxolane has a molecular weight of 238.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-ethenyl-2-methyl-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]oxolane is sourced from PubChem (CID 11961349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).