[6-ethyl-4,7-dimethyl-2-[[4-methyl-3-methylidene-6-(3-oxopropyl)oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate

C25H40O6 — CID 161283620

IUPAC[6-ethyl-4,7-dimethyl-2-[[4-methyl-3-methylidene-6-(3-oxopropyl)oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate
SMILESC=C1C(C)CC(CCC=O)OC1CC1OC2CC(C)C(CC)OC2C(C)C1OC(C)=O
InChIInChI=1S/C25H40O6/c1-7-20-15(3)12-22-25(31-20)17(5)24(28-18(6)27)23(30-22)13-21-16(4)14(2)11-19(29-21)9-8-10-26/h10,14-15,17,19-25H,4,7-9,11-13H2,1-3,5-6H3
InChIKeyXPUWKGFVBKWKHI-UHFFFAOYSA-N
MW436.59 g/mol
LogP4.24
Rot. Bonds7

About [6-ethyl-4,7-dimethyl-2-[[4-methyl-3-methylidene-6-(3-oxopropyl)oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate

[6-ethyl-4,7-dimethyl-2-[[4-methyl-3-methylidene-6-(3-oxopropyl)oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate (PubChem CID 161283620) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is [6-ethyl-4,7-dimethyl-2-[[4-methyl-3-methylidene-6-(3-oxopropyl)oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate.

Molecular Properties

Compound Name[6-ethyl-4,7-dimethyl-2-[[4-methyl-3-methylidene-6-(3-oxopropyl)oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate
PubChem CID161283620
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name[6-ethyl-4,7-dimethyl-2-[[4-methyl-3-methylidene-6-(3-oxopropyl)oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate
SMILESC=C1C(C)CC(CCC=O)OC1CC1OC2CC(C)C(CC)OC2C(C)C1OC(C)=O
InChIInChI=1S/C25H40O6/c1-7-20-15(3)12-22-25(31-20)17(5)24(28-18(6)27)23(30-22)13-21-16(4)14(2)11-19(29-21)9-8-10-26/h10,14-15,17,19-25H,4,7-9,11-13H2,1-3,5-6H3
InChIKeyXPUWKGFVBKWKHI-UHFFFAOYSA-N
XLogP4.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-ethyl-4,7-dimethyl-2-[[4-methyl-3-methylidene-6-(3-oxopropyl)oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate with MolForge

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Related Compounds

ethyl 3-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,7-dihydroxy-6-(hydroxymethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate
CID 161020063
[5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,4,7-trimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol;[(2R)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,4,7-trimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 161149758
[(2S,3R,4S,4aS,6R,7R)-2-[[(4R,6S)-6-[2-[(5S)-5-[(E,6S)-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate
CID 158642157
3-[(2S,4R,6S)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal
CID 130359020
methyl 3-[(2S,4R,6R)-6-[[(1S,3R,8R,10S,12S,13R,14R)-13-hydroxy-6,6,14-trimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate
CID 137402133
(E,6S)-1-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,4aS,6R,8aS)-3-hydroxy-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one
CID 158200300
3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 134472227
[(2R,3R,4S,6R)-3-acetyloxy-2-(2-oxoethyl)-6-propyloxan-4-yl] acetate
CID 166479158
(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-ol;(E,6S)-1-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,4aS,6R,7R,8aS)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-6-[(2S,3R,4S,5S,6S)-6-but-3-enyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one
CID 158202725
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate
CID 157456207
[(2S,3R,4S,4aS,6R,7R,8aS)-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[(E,6S)-6-[(2R,3R,4S,5S,6S)-6-but-3-enyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxohex-4-enyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] prop-2-enoate
CID 153438118

Frequently Asked Questions

What is the IUPAC name of [6-ethyl-4,7-dimethyl-2-[[4-methyl-3-methylidene-6-(3-oxopropyl)oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate?
The IUPAC name of [6-ethyl-4,7-dimethyl-2-[[4-methyl-3-methylidene-6-(3-oxopropyl)oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate (CID 161283620) is [6-ethyl-4,7-dimethyl-2-[[4-methyl-3-methylidene-6-(3-oxopropyl)oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate.
What is the SMILES notation for [6-ethyl-4,7-dimethyl-2-[[4-methyl-3-methylidene-6-(3-oxopropyl)oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate?
The canonical SMILES for [6-ethyl-4,7-dimethyl-2-[[4-methyl-3-methylidene-6-(3-oxopropyl)oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate is C=C1C(C)CC(CCC=O)OC1CC1OC2CC(C)C(CC)OC2C(C)C1OC(C)=O.
What is the InChIKey of [6-ethyl-4,7-dimethyl-2-[[4-methyl-3-methylidene-6-(3-oxopropyl)oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate?
The InChIKey is XPUWKGFVBKWKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O6/c1-7-20-15(3)12-22-25(31-20)17(5)24(28-18(6)27)23(30-22)13-21-16(4)14(2)11-19(29-21)9-8-10-26/h10,14-15,17,19-25H,4,7-9,11-13H2,1-3,5-6H3.
What are the key properties of [6-ethyl-4,7-dimethyl-2-[[4-methyl-3-methylidene-6-(3-oxopropyl)oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate?
[6-ethyl-4,7-dimethyl-2-[[4-methyl-3-methylidene-6-(3-oxopropyl)oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate has a molecular weight of 436.59 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethyl-4,7-dimethyl-2-[[4-methyl-3-methylidene-6-(3-oxopropyl)oxan-2-yl]methyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate is sourced from PubChem (CID 161283620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).