ethyl (2E)-2-[3-[(4R,4aR)-4a-acetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl]propylidene]hex-5-enoate

C23H30O7 — CID 135012831

IUPACethyl (2E)-2-[3-[(4R,4aR)-4a-acetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl]propylidene]hex-5-enoate
SMILESC=CCC/C(=C\CC[C@H]1OC(C)(C)OC2=CC=CC(=O)[C@]21OC(C)=O)C(=O)OCC
InChIInChI=1S/C23H30O7/c1-6-8-11-17(21(26)27-7-2)12-9-14-19-23(28-16(3)24)18(25)13-10-15-20(23)30-22(4,5)29-19/h6,10,12-13,15,19H,1,7-9,11,14H2,2-5H3/b17-12+/t19-,23-/m1/s1
InChIKeyIQPAOUYOPWGHSZ-GZALRARUSA-N
MW418.49 g/mol
LogP3.70
Rot. Bonds9

About ethyl (2E)-2-[3-[(4R,4aR)-4a-acetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl]propylidene]hex-5-enoate

ethyl (2E)-2-[3-[(4R,4aR)-4a-acetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl]propylidene]hex-5-enoate (PubChem CID 135012831) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl (2E)-2-[3-[(4R,4aR)-4a-acetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl]propylidene]hex-5-enoate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-[(4R,4aR)-4a-acetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl]propylidene]hex-5-enoate
PubChem CID135012831
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Nameethyl (2E)-2-[3-[(4R,4aR)-4a-acetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl]propylidene]hex-5-enoate
SMILESC=CCC/C(=C\CC[C@H]1OC(C)(C)OC2=CC=CC(=O)[C@]21OC(C)=O)C(=O)OCC
InChIInChI=1S/C23H30O7/c1-6-8-11-17(21(26)27-7-2)12-9-14-19-23(28-16(3)24)18(25)13-10-15-20(23)30-22(4,5)29-19/h6,10,12-13,15,19H,1,7-9,11,14H2,2-5H3/b17-12+/t19-,23-/m1/s1
InChIKeyIQPAOUYOPWGHSZ-GZALRARUSA-N
XLogP3.70
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-[3-[(4R,4aR)-4a-acetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl]propylidene]hex-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

T22Azaphilone
CID 76326344
[(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
CID 6475612
Chrysodine
CID 6450305
CT2108B
CID 10044646
[3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
CID 75411965
Pleosporalone D
CID 155526351
[(2S,3S,6R,8S,9R,10R,11S)-8-[(3R,4E,6E,9R,10S)-10-acetyloxy-10-[(2R)-2,4-dimethyl-3-oxofuran-2-yl]-3-ethyl-9-methyldeca-4,6-dienyl]-2-[(2R)-2-acetyloxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-acetyloxy-4,6-dimethyl-7-oxonon-2-enoate
CID 171342605
[3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
CID 78412001
Lunatoic acid B
CID 101316985
Geumsanol E
CID 139583659
Lunatoic acid E
CID 156582564
(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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[3-[(4R,4aR)-4a-acetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl]propylidene]hex-5-enoate?
The IUPAC name of ethyl (2E)-2-[3-[(4R,4aR)-4a-acetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl]propylidene]hex-5-enoate (CID 135012831) is ethyl (2E)-2-[3-[(4R,4aR)-4a-acetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl]propylidene]hex-5-enoate.
What is the SMILES notation for ethyl (2E)-2-[3-[(4R,4aR)-4a-acetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl]propylidene]hex-5-enoate?
The canonical SMILES for ethyl (2E)-2-[3-[(4R,4aR)-4a-acetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl]propylidene]hex-5-enoate is C=CCC/C(=C\CC[C@H]1OC(C)(C)OC2=CC=CC(=O)[C@]21OC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[3-[(4R,4aR)-4a-acetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl]propylidene]hex-5-enoate?
The InChIKey is IQPAOUYOPWGHSZ-GZALRARUSA-N. The full InChI is InChI=1S/C23H30O7/c1-6-8-11-17(21(26)27-7-2)12-9-14-19-23(28-16(3)24)18(25)13-10-15-20(23)30-22(4,5)29-19/h6,10,12-13,15,19H,1,7-9,11,14H2,2-5H3/b17-12+/t19-,23-/m1/s1.
What are the key properties of ethyl (2E)-2-[3-[(4R,4aR)-4a-acetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl]propylidene]hex-5-enoate?
ethyl (2E)-2-[3-[(4R,4aR)-4a-acetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl]propylidene]hex-5-enoate has a molecular weight of 418.49 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-[(4R,4aR)-4a-acetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl]propylidene]hex-5-enoate is sourced from PubChem (CID 135012831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).