methyl 2-[(2S,5S,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-oxooxan-2-yl]acetate

C29H42O6 — CID 90672453

IUPACmethyl 2-[(2S,5S,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-oxooxan-2-yl]acetate
SMILESCC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)OC)CC(=O)[C@H]2O)CC=C1C
InChIInChI=1S/C29H42O6/c1-7-25-18(3)9-12-26(35-25)19(4)14-17(2)8-10-22-20(5)23(22)11-13-27-29(32)24(30)15-21(34-27)16-28(31)33-6/h8-11,13-14,17,20-23,25-27,29,32H,7,12,15-16H2,1-6H3/b10-8+,13-11+,19-14+/t17-,20-,21+,22+,23+,25-,26-,27+,29-/m1/s1
InChIKeyRAWABBRUTWNKGE-LUDZEHKJSA-N
MW486.65 g/mol
LogP4.73
Rot. Bonds9

About methyl 2-[(2S,5S,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-oxooxan-2-yl]acetate

methyl 2-[(2S,5S,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-oxooxan-2-yl]acetate (PubChem CID 90672453) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is methyl 2-[(2S,5S,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-oxooxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,5S,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-oxooxan-2-yl]acetate
PubChem CID90672453
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Namemethyl 2-[(2S,5S,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-oxooxan-2-yl]acetate
SMILESCC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)OC)CC(=O)[C@H]2O)CC=C1C
InChIInChI=1S/C29H42O6/c1-7-25-18(3)9-12-26(35-25)19(4)14-17(2)8-10-22-20(5)23(22)11-13-27-29(32)24(30)15-21(34-27)16-28(31)33-6/h8-11,13-14,17,20-23,25-27,29,32H,7,12,15-16H2,1-6H3/b10-8+,13-11+,19-14+/t17-,20-,21+,22+,23+,25-,26-,27+,29-/m1/s1
InChIKeyRAWABBRUTWNKGE-LUDZEHKJSA-N
XLogP4.73
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,5S,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-oxooxan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5S,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-oxooxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,5S,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-oxooxan-2-yl]acetate (CID 90672453) is methyl 2-[(2S,5S,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-oxooxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,5S,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-oxooxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,5S,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-oxooxan-2-yl]acetate is CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)OC)CC(=O)[C@H]2O)CC=C1C.
What is the InChIKey of methyl 2-[(2S,5S,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-oxooxan-2-yl]acetate?
The InChIKey is RAWABBRUTWNKGE-LUDZEHKJSA-N. The full InChI is InChI=1S/C29H42O6/c1-7-25-18(3)9-12-26(35-25)19(4)14-17(2)8-10-22-20(5)23(22)11-13-27-29(32)24(30)15-21(34-27)16-28(31)33-6/h8-11,13-14,17,20-23,25-27,29,32H,7,12,15-16H2,1-6H3/b10-8+,13-11+,19-14+/t17-,20-,21+,22+,23+,25-,26-,27+,29-/m1/s1.
What are the key properties of methyl 2-[(2S,5S,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-oxooxan-2-yl]acetate?
methyl 2-[(2S,5S,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-oxooxan-2-yl]acetate has a molecular weight of 486.65 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5S,6S)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-oxooxan-2-yl]acetate is sourced from PubChem (CID 90672453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).