methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate

C21H26O6 — CID 10970787

IUPACmethyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate
SMILESC/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)[C@@]12O[C@@H]1[C@H](C)OC2=O)C(=O)OC
InChIInChI=1S/C21H26O6/c1-6-16(19(23)25-5)12-13(2)10-8-7-9-11-14(3)17(22)21-18(27-21)15(4)26-20(21)24/h6,8,10-12,15,18H,7,9H2,1-5H3/b10-8+,13-12+,14-11+,16-6+/t15-,18+,21+/m0/s1
InChIKeyFJCQQYIIHSBERC-WDTDMRBBSA-N
MW374.43 g/mol
LogP2.99
Rot. Bonds8

About methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate

methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate (PubChem CID 10970787) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate.

Molecular Properties

Compound Namemethyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate
PubChem CID10970787
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Namemethyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate
SMILESC/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)[C@@]12O[C@@H]1[C@H](C)OC2=O)C(=O)OC
InChIInChI=1S/C21H26O6/c1-6-16(19(23)25-5)12-13(2)10-8-7-9-11-14(3)17(22)21-18(27-21)15(4)26-20(21)24/h6,8,10-12,15,18H,7,9H2,1-5H3/b10-8+,13-12+,14-11+,16-6+/t15-,18+,21+/m0/s1
InChIKeyFJCQQYIIHSBERC-WDTDMRBBSA-N
XLogP2.99
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate with MolForge

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Related Compounds

methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate
CID 11326298
(1R,2R,6R)-3-methyl-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate
CID 121596208
yanuthone K
CID 139585206
(1S,4Z,13S,14S)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione
CID 10016827
(1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione
CID 11381150
[(E)-[(5S)-5-[(1R,2S,3E)-1,2-dimethoxy-4-methylhexa-3,5-dienyl]-5-methyl-4-oxooxolan-3-ylidene]methyl] acetate
CID 13945094
(1R,4Z,13R,14R)-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-triene-8,11,16-trione
CID 134844920
[(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 139250476
[(1R,2S,6S)-2-acetyloxy-6-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl] acetate
CID 10689050
tert-butyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate
CID 57935209
(1R,4S,5S)-1-[(2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 88872181
tert-butyl 2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,8-trienoate
CID 90720592

Frequently Asked Questions

What is the IUPAC name of methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate?
The IUPAC name of methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate (CID 10970787) is methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate.
What is the SMILES notation for methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate?
The canonical SMILES for methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate is C/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)[C@@]12O[C@@H]1[C@H](C)OC2=O)C(=O)OC.
What is the InChIKey of methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate?
The InChIKey is FJCQQYIIHSBERC-WDTDMRBBSA-N. The full InChI is InChI=1S/C21H26O6/c1-6-16(19(23)25-5)12-13(2)10-8-7-9-11-14(3)17(22)21-18(27-21)15(4)26-20(21)24/h6,8,10-12,15,18H,7,9H2,1-5H3/b10-8+,13-12+,14-11+,16-6+/t15-,18+,21+/m0/s1.
What are the key properties of methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate?
methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate has a molecular weight of 374.43 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate is sourced from PubChem (CID 10970787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).