ethyl (2R,3S,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate

C15H26O3 — CID 57338472

IUPACethyl (2R,3S,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate
SMILESC=C(C)[C@@H]1C[C@H](C(=O)OCC)[C@@H](C)O[C@H]1CCC
InChIInChI=1S/C15H26O3/c1-6-8-14-12(10(3)4)9-13(11(5)18-14)15(16)17-7-2/h11-14H,3,6-9H2,1-2,4-5H3/t11-,12+,13+,14+/m1/s1
InChIKeyYDZPQHDUDOTINJ-RFGFWPKPSA-N
MW254.37 g/mol
LogP3.34
Rot. Bonds5

About ethyl (2R,3S,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate

ethyl (2R,3S,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate (PubChem CID 57338472) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is ethyl (2R,3S,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate
PubChem CID57338472
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nameethyl (2R,3S,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate
SMILESC=C(C)[C@@H]1C[C@H](C(=O)OCC)[C@@H](C)O[C@H]1CCC
InChIInChI=1S/C15H26O3/c1-6-8-14-12(10(3)4)9-13(11(5)18-14)15(16)17-7-2/h11-14H,3,6-9H2,1-2,4-5H3/t11-,12+,13+,14+/m1/s1
InChIKeyYDZPQHDUDOTINJ-RFGFWPKPSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Allyl-6-butyltetrahydro-pyrane-2,4-dione
CID 11344852
ethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate
CID 134855285
methyl (2R,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate
CID 134899693
methyl (2S,3S)-2-methyl-6-(2-methylpropyl)oxane-3-carboxylate
CID 134899738
(4S,6S)-6-((R)-4-hydroxyhept-6-en-1-yl)-4-methyltetrahydro-2H-pyran-2-one
CID 145865230
methyl 2-((2R,3R,5R,6S)-6-((R)-but-3-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)acetate
CID 154731549
dimethyl 2-[(1R,5R)-5-acetyloxy-2,3-dimethylcyclohex-2-en-1-yl]propanedioate
CID 21628993
(3R,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione
CID 59891851
(5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione
CID 59891888
(3R,4S,5R,6S)-4-methoxy-3,5-dimethyl-6-prop-1-en-2-yloxan-2-one
CID 60066560
ethyl (3R)-3-hydroxy-4-[(2R,6R)-6-[(2S)-4-hydroxy-2-methylbutyl]-4-methylideneoxan-2-yl]butanoate
CID 118281318
4-(4,5-Dimethyl-6-prop-2-enyloxan-2-yl)butanoic acid
CID 123673404

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate?
The IUPAC name of ethyl (2R,3S,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate (CID 57338472) is ethyl (2R,3S,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate?
The canonical SMILES for ethyl (2R,3S,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate is C=C(C)[C@@H]1C[C@H](C(=O)OCC)[C@@H](C)O[C@H]1CCC.
What is the InChIKey of ethyl (2R,3S,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate?
The InChIKey is YDZPQHDUDOTINJ-RFGFWPKPSA-N. The full InChI is InChI=1S/C15H26O3/c1-6-8-14-12(10(3)4)9-13(11(5)18-14)15(16)17-7-2/h11-14H,3,6-9H2,1-2,4-5H3/t11-,12+,13+,14+/m1/s1.
What are the key properties of ethyl (2R,3S,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate?
ethyl (2R,3S,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate has a molecular weight of 254.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate is sourced from PubChem (CID 57338472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).