[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate

C26H42O6 — CID 46705492

IUPAC[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate
SMILESC=C1CCCC2(C)CCC(C(C)(C)OC3OC(C)C(O)C(O)C3OC(=O)/C(C)=C/C)CC12
InChIInChI=1S/C26H42O6/c1-8-15(2)23(29)31-22-21(28)20(27)17(4)30-24(22)32-25(5,6)18-11-13-26(7)12-9-10-16(3)19(26)14-18/h8,17-22,24,27-28H,3,9-14H2,1-2,4-7H3/b15-8+
InChIKeyQKRNXYDUTFTSBG-OVCLIPMQSA-N
MW450.62 g/mol
LogP4.29
Rot. Bonds5

About [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate

[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 46705492) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate
PubChem CID46705492
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate
SMILESC=C1CCCC2(C)CCC(C(C)(C)OC3OC(C)C(O)C(O)C3OC(=O)/C(C)=C/C)CC12
InChIInChI=1S/C26H42O6/c1-8-15(2)23(29)31-22-21(28)20(27)17(4)30-24(22)32-25(5,6)18-11-13-26(7)12-9-10-16(3)19(26)14-18/h8,17-22,24,27-28H,3,9-14H2,1-2,4-7H3/b15-8+
InChIKeyQKRNXYDUTFTSBG-OVCLIPMQSA-N
XLogP4.29
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 2-methylbut-2-enoate
CID 75212563
[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate
CID 72605583
[4,5-diacetyloxy-6-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]oxan-3-yl] acetate
CID 162816919
[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate
CID 122180070
2-[2-(6-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14507481
(2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,5R,8aS)-5-hydroxy-4a-(hydroxymethyl)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162886405
[(2R,3S,4R,5S,6S)-2-[[(1R,4S,4aS,8aS)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-2-methylbut-2-enoate
CID 51683816
[(2R,3R,4R,5R,6S)-2-[(3S)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate
CID 101427307
[(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 102097689
(2S)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoic acid
CID 162892275
(4,5-dihydroxy-2,6-dimethyloxan-3-yl) (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
CID 58668137
methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate
CID 163032202

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate (CID 46705492) is [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate is C=C1CCCC2(C)CCC(C(C)(C)OC3OC(C)C(O)C(O)C3OC(=O)/C(C)=C/C)CC12.
What is the InChIKey of [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate?
The InChIKey is QKRNXYDUTFTSBG-OVCLIPMQSA-N. The full InChI is InChI=1S/C26H42O6/c1-8-15(2)23(29)31-22-21(28)20(27)17(4)30-24(22)32-25(5,6)18-11-13-26(7)12-9-10-16(3)19(26)14-18/h8,17-22,24,27-28H,3,9-14H2,1-2,4-7H3/b15-8+.
What are the key properties of [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate?
[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 450.62 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 46705492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).