[(2S,3S,6S)-2-methyl-6-[[(6S)-2-prop-2-enoxy-3,6-dihydro-2H-pyran-6-yl]methoxy]-3,6-dihydro-2H-pyran-3-yl] but-3-enoate

C19H26O6 — CID 102024834

IUPAC[(2S,3S,6S)-2-methyl-6-[[(6S)-2-prop-2-enoxy-3,6-dihydro-2H-pyran-6-yl]methoxy]-3,6-dihydro-2H-pyran-3-yl] but-3-enoate
SMILESC=CCOC1CC=C[C@@H](CO[C@@H]2C=C[C@H](OC(=O)CC=C)[C@H](C)O2)O1
InChIInChI=1S/C19H26O6/c1-4-7-17(20)25-16-10-11-19(23-14(16)3)22-13-15-8-6-9-18(24-15)21-12-5-2/h4-6,8,10-11,14-16,18-19H,1-2,7,9,12-13H2,3H3/t14-,15-,16-,18?,19-/m0/s1
InChIKeyDPRLAUUNCGPQBR-SEUAQMTKSA-N
MW350.41 g/mol
LogP2.67
Rot. Bonds9

About [(2S,3S,6S)-2-methyl-6-[[(6S)-2-prop-2-enoxy-3,6-dihydro-2H-pyran-6-yl]methoxy]-3,6-dihydro-2H-pyran-3-yl] but-3-enoate

[(2S,3S,6S)-2-methyl-6-[[(6S)-2-prop-2-enoxy-3,6-dihydro-2H-pyran-6-yl]methoxy]-3,6-dihydro-2H-pyran-3-yl] but-3-enoate (PubChem CID 102024834) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(2S,3S,6S)-2-methyl-6-[[(6S)-2-prop-2-enoxy-3,6-dihydro-2H-pyran-6-yl]methoxy]-3,6-dihydro-2H-pyran-3-yl] but-3-enoate.

Molecular Properties

Compound Name[(2S,3S,6S)-2-methyl-6-[[(6S)-2-prop-2-enoxy-3,6-dihydro-2H-pyran-6-yl]methoxy]-3,6-dihydro-2H-pyran-3-yl] but-3-enoate
PubChem CID102024834
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(2S,3S,6S)-2-methyl-6-[[(6S)-2-prop-2-enoxy-3,6-dihydro-2H-pyran-6-yl]methoxy]-3,6-dihydro-2H-pyran-3-yl] but-3-enoate
SMILESC=CCOC1CC=C[C@@H](CO[C@@H]2C=C[C@H](OC(=O)CC=C)[C@H](C)O2)O1
InChIInChI=1S/C19H26O6/c1-4-7-17(20)25-16-10-11-19(23-14(16)3)22-13-15-8-6-9-18(24-15)21-12-5-2/h4-6,8,10-11,14-16,18-19H,1-2,7,9,12-13H2,3H3/t14-,15-,16-,18?,19-/m0/s1
InChIKeyDPRLAUUNCGPQBR-SEUAQMTKSA-N
XLogP2.67
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S,6S)-2-methyl-6-[[(6S)-2-prop-2-enoxy-3,6-dihydro-2H-pyran-6-yl]methoxy]-3,6-dihydro-2H-pyran-3-yl] but-3-enoate with MolForge

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Related Compounds

[(2S,3R,6S)-6-[3-bromo-2,2-bis(bromomethyl)propoxy]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 122205453
(2R,5S)-2,5-bis(prop-2-enoxy)-2,5-dihydrofuran
CID 22215343
[(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 58537544
(2R,5S)-2-but-3-enoxy-5-[[(2R,5S)-5-(prop-2-enoxymethyl)-2,5-dihydrofuran-2-yl]oxymethyl]-2,5-dihydrofuran
CID 102415532
[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 46191840
(2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate
CID 90889510
[(2R,3S,6S)-3-acetyloxy-6-pent-4-enoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10424757
azane;prop-2-enyl but-3-enoate
CID 88514758
[(2R,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl] 4-oxopentanoate
CID 25157484
1-(3-methyloxiran-2-yl)but-3-en-1-one
CID 45120318
[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11163924
[(2R,3S,6R)-3-(2,2-dimethylpropanoyloxy)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate
CID 11782724

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-2-methyl-6-[[(6S)-2-prop-2-enoxy-3,6-dihydro-2H-pyran-6-yl]methoxy]-3,6-dihydro-2H-pyran-3-yl] but-3-enoate?
The IUPAC name of [(2S,3S,6S)-2-methyl-6-[[(6S)-2-prop-2-enoxy-3,6-dihydro-2H-pyran-6-yl]methoxy]-3,6-dihydro-2H-pyran-3-yl] but-3-enoate (CID 102024834) is [(2S,3S,6S)-2-methyl-6-[[(6S)-2-prop-2-enoxy-3,6-dihydro-2H-pyran-6-yl]methoxy]-3,6-dihydro-2H-pyran-3-yl] but-3-enoate.
What is the SMILES notation for [(2S,3S,6S)-2-methyl-6-[[(6S)-2-prop-2-enoxy-3,6-dihydro-2H-pyran-6-yl]methoxy]-3,6-dihydro-2H-pyran-3-yl] but-3-enoate?
The canonical SMILES for [(2S,3S,6S)-2-methyl-6-[[(6S)-2-prop-2-enoxy-3,6-dihydro-2H-pyran-6-yl]methoxy]-3,6-dihydro-2H-pyran-3-yl] but-3-enoate is C=CCOC1CC=C[C@@H](CO[C@@H]2C=C[C@H](OC(=O)CC=C)[C@H](C)O2)O1.
What is the InChIKey of [(2S,3S,6S)-2-methyl-6-[[(6S)-2-prop-2-enoxy-3,6-dihydro-2H-pyran-6-yl]methoxy]-3,6-dihydro-2H-pyran-3-yl] but-3-enoate?
The InChIKey is DPRLAUUNCGPQBR-SEUAQMTKSA-N. The full InChI is InChI=1S/C19H26O6/c1-4-7-17(20)25-16-10-11-19(23-14(16)3)22-13-15-8-6-9-18(24-15)21-12-5-2/h4-6,8,10-11,14-16,18-19H,1-2,7,9,12-13H2,3H3/t14-,15-,16-,18?,19-/m0/s1.
What are the key properties of [(2S,3S,6S)-2-methyl-6-[[(6S)-2-prop-2-enoxy-3,6-dihydro-2H-pyran-6-yl]methoxy]-3,6-dihydro-2H-pyran-3-yl] but-3-enoate?
[(2S,3S,6S)-2-methyl-6-[[(6S)-2-prop-2-enoxy-3,6-dihydro-2H-pyran-6-yl]methoxy]-3,6-dihydro-2H-pyran-3-yl] but-3-enoate has a molecular weight of 350.41 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-2-methyl-6-[[(6S)-2-prop-2-enoxy-3,6-dihydro-2H-pyran-6-yl]methoxy]-3,6-dihydro-2H-pyran-3-yl] but-3-enoate is sourced from PubChem (CID 102024834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).