ethyl (E)-7-[(2R,3S,6S)-3-(methoxymethoxy)-3-methyl-6-[(E)-4-oxobut-2-en-2-yl]oxan-2-yl]-5-methyl-2-methylidenehept-4-enoate

C23H36O6 — CID 134867385

IUPACethyl (E)-7-[(2R,3S,6S)-3-(methoxymethoxy)-3-methyl-6-[(E)-4-oxobut-2-en-2-yl]oxan-2-yl]-5-methyl-2-methylidenehept-4-enoate
SMILESC=C(C/C=C(\C)CC[C@H]1O[C@H](/C(C)=C/C=O)CC[C@]1(C)OCOC)C(=O)OCC
InChIInChI=1S/C23H36O6/c1-7-27-22(25)19(4)10-8-17(2)9-11-21-23(5,28-16-26-6)14-12-20(29-21)18(3)13-15-24/h8,13,15,20-21H,4,7,9-12,14,16H2,1-3,5-6H3/b17-8+,18-13+/t20-,21+,23-/m0/s1
InChIKeyWALXTUWYCRUJRU-VPAPPXOVSA-N
MW408.54 g/mol
LogP4.29
Rot. Bonds12

About ethyl (E)-7-[(2R,3S,6S)-3-(methoxymethoxy)-3-methyl-6-[(E)-4-oxobut-2-en-2-yl]oxan-2-yl]-5-methyl-2-methylidenehept-4-enoate

ethyl (E)-7-[(2R,3S,6S)-3-(methoxymethoxy)-3-methyl-6-[(E)-4-oxobut-2-en-2-yl]oxan-2-yl]-5-methyl-2-methylidenehept-4-enoate (PubChem CID 134867385) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is ethyl (E)-7-[(2R,3S,6S)-3-(methoxymethoxy)-3-methyl-6-[(E)-4-oxobut-2-en-2-yl]oxan-2-yl]-5-methyl-2-methylidenehept-4-enoate.

Molecular Properties

Compound Nameethyl (E)-7-[(2R,3S,6S)-3-(methoxymethoxy)-3-methyl-6-[(E)-4-oxobut-2-en-2-yl]oxan-2-yl]-5-methyl-2-methylidenehept-4-enoate
PubChem CID134867385
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Nameethyl (E)-7-[(2R,3S,6S)-3-(methoxymethoxy)-3-methyl-6-[(E)-4-oxobut-2-en-2-yl]oxan-2-yl]-5-methyl-2-methylidenehept-4-enoate
SMILESC=C(C/C=C(\C)CC[C@H]1O[C@H](/C(C)=C/C=O)CC[C@]1(C)OCOC)C(=O)OCC
InChIInChI=1S/C23H36O6/c1-7-27-22(25)19(4)10-8-17(2)9-11-21-23(5,28-16-26-6)14-12-20(29-21)18(3)13-15-24/h8,13,15,20-21H,4,7,9-12,14,16H2,1-3,5-6H3/b17-8+,18-13+/t20-,21+,23-/m0/s1
InChIKeyWALXTUWYCRUJRU-VPAPPXOVSA-N
XLogP4.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3aR,5Z,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate
CID 11268895
ethyl (1S,2R,4E,7E,11R,12S)-2,12-bis(methoxymethoxy)-2,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-4,7-diene-5-carboxylate
CID 16126582
ethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate
CID 134918884
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one
CID 11336684
2-Methyl-5-(tetrahydr0pyran-2-yloxymethyl)-2-tetradecen-5-olide
CID 101624396
[(2S,3S,4E)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate
CID 58932824
(1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59027032
[(2S,3S,4E)-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate
CID 59094717
[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate
CID 59566109
[(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-(2-methylbutyl)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] propanoate
CID 59913304
(4,5,5,6,6-Pentaethoxy-4-propylcyclohex-2-en-1-yl) 2-methylprop-2-enoate
CID 154093322
(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one
CID 11359710

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-[(2R,3S,6S)-3-(methoxymethoxy)-3-methyl-6-[(E)-4-oxobut-2-en-2-yl]oxan-2-yl]-5-methyl-2-methylidenehept-4-enoate?
The IUPAC name of ethyl (E)-7-[(2R,3S,6S)-3-(methoxymethoxy)-3-methyl-6-[(E)-4-oxobut-2-en-2-yl]oxan-2-yl]-5-methyl-2-methylidenehept-4-enoate (CID 134867385) is ethyl (E)-7-[(2R,3S,6S)-3-(methoxymethoxy)-3-methyl-6-[(E)-4-oxobut-2-en-2-yl]oxan-2-yl]-5-methyl-2-methylidenehept-4-enoate.
What is the SMILES notation for ethyl (E)-7-[(2R,3S,6S)-3-(methoxymethoxy)-3-methyl-6-[(E)-4-oxobut-2-en-2-yl]oxan-2-yl]-5-methyl-2-methylidenehept-4-enoate?
The canonical SMILES for ethyl (E)-7-[(2R,3S,6S)-3-(methoxymethoxy)-3-methyl-6-[(E)-4-oxobut-2-en-2-yl]oxan-2-yl]-5-methyl-2-methylidenehept-4-enoate is C=C(C/C=C(\C)CC[C@H]1O[C@H](/C(C)=C/C=O)CC[C@]1(C)OCOC)C(=O)OCC.
What is the InChIKey of ethyl (E)-7-[(2R,3S,6S)-3-(methoxymethoxy)-3-methyl-6-[(E)-4-oxobut-2-en-2-yl]oxan-2-yl]-5-methyl-2-methylidenehept-4-enoate?
The InChIKey is WALXTUWYCRUJRU-VPAPPXOVSA-N. The full InChI is InChI=1S/C23H36O6/c1-7-27-22(25)19(4)10-8-17(2)9-11-21-23(5,28-16-26-6)14-12-20(29-21)18(3)13-15-24/h8,13,15,20-21H,4,7,9-12,14,16H2,1-3,5-6H3/b17-8+,18-13+/t20-,21+,23-/m0/s1.
What are the key properties of ethyl (E)-7-[(2R,3S,6S)-3-(methoxymethoxy)-3-methyl-6-[(E)-4-oxobut-2-en-2-yl]oxan-2-yl]-5-methyl-2-methylidenehept-4-enoate?
ethyl (E)-7-[(2R,3S,6S)-3-(methoxymethoxy)-3-methyl-6-[(E)-4-oxobut-2-en-2-yl]oxan-2-yl]-5-methyl-2-methylidenehept-4-enoate has a molecular weight of 408.54 g/mol, XLogP of 4.29, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-[(2R,3S,6S)-3-(methoxymethoxy)-3-methyl-6-[(E)-4-oxobut-2-en-2-yl]oxan-2-yl]-5-methyl-2-methylidenehept-4-enoate is sourced from PubChem (CID 134867385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).