methyl (2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoate

C22H36O6 — CID 139589469

IUPACmethyl (2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoate
SMILESCC[C@H]1[C@H](O)C[C@@]2(O[C@@H]([C@@H](C)/C=C/C=C/C(=O)OC)[C@@H](C)[C@@H](O)[C@@H]2C)O[C@@H]1C
InChIInChI=1S/C22H36O6/c1-7-17-16(5)27-22(12-18(17)23)15(4)20(25)14(3)21(28-22)13(2)10-8-9-11-19(24)26-6/h8-11,13-18,20-21,23,25H,7,12H2,1-6H3/b10-8+,11-9+/t13-,14-,15-,16+,17+,18+,20+,21-,22-/m0/s1
InChIKeyMSFATTXTDHLTMG-DMTWHGMHSA-N
MW396.52 g/mol
LogP2.83
Rot. Bonds5

About methyl (2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoate

methyl (2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoate (PubChem CID 139589469) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is methyl (2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoate
PubChem CID139589469
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Namemethyl (2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoate
SMILESCC[C@H]1[C@H](O)C[C@@]2(O[C@@H]([C@@H](C)/C=C/C=C/C(=O)OC)[C@@H](C)[C@@H](O)[C@@H]2C)O[C@@H]1C
InChIInChI=1S/C22H36O6/c1-7-17-16(5)27-22(12-18(17)23)15(4)20(25)14(3)21(28-22)13(2)10-8-9-11-19(24)26-6/h8-11,13-18,20-21,23,25H,7,12H2,1-6H3/b10-8+,11-9+/t13-,14-,15-,16+,17+,18+,20+,21-,22-/m0/s1
InChIKeyMSFATTXTDHLTMG-DMTWHGMHSA-N
XLogP2.83
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoate?
The IUPAC name of methyl (2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoate (CID 139589469) is methyl (2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoate is CC[C@H]1[C@H](O)C[C@@]2(O[C@@H]([C@@H](C)/C=C/C=C/C(=O)OC)[C@@H](C)[C@@H](O)[C@@H]2C)O[C@@H]1C.
What is the InChIKey of methyl (2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoate?
The InChIKey is MSFATTXTDHLTMG-DMTWHGMHSA-N. The full InChI is InChI=1S/C22H36O6/c1-7-17-16(5)27-22(12-18(17)23)15(4)20(25)14(3)21(28-22)13(2)10-8-9-11-19(24)26-6/h8-11,13-18,20-21,23,25H,7,12H2,1-6H3/b10-8+,11-9+/t13-,14-,15-,16+,17+,18+,20+,21-,22-/m0/s1.
What are the key properties of methyl (2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoate?
methyl (2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoate has a molecular weight of 396.52 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6S)-6-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]hepta-2,4-dienoate is sourced from PubChem (CID 139589469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).