(1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione

C16H16O6 — CID 11381150

IUPAC(1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione
SMILESC/C=C/C=C/C(=O)[C@@]12O[C@@H]1[C@]1(C)OC(=O)COC1=C(C)C2=O
InChIInChI=1S/C16H16O6/c1-4-5-6-7-10(17)16-12(19)9(2)13-15(3,14(16)22-16)21-11(18)8-20-13/h4-7,14H,8H2,1-3H3/b5-4+,7-6+/t14-,15-,16+/m1/s1
InChIKeySVCJGTDJPJWEHR-QRHVBXRGSA-N
MW304.30 g/mol
LogP1.01
Rot. Bonds3

About (1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione

(1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione (PubChem CID 11381150) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is (1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione.

Molecular Properties

Compound Name(1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione
PubChem CID11381150
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Name(1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione
SMILESC/C=C/C=C/C(=O)[C@@]12O[C@@H]1[C@]1(C)OC(=O)COC1=C(C)C2=O
InChIInChI=1S/C16H16O6/c1-4-5-6-7-10(17)16-12(19)9(2)13-15(3,14(16)22-16)21-11(18)8-20-13/h4-7,14H,8H2,1-3H3/b5-4+,7-6+/t14-,15-,16+/m1/s1
InChIKeySVCJGTDJPJWEHR-QRHVBXRGSA-N
XLogP1.01
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione with MolForge

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Related Compounds

CT2108A
CID 9977422
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CID 11326298
(1R,2S,6R)-3-methoxy-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 121596222
[3-Methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 162962102
(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
(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,4Z,13R,15R)-5-methyl-16,18-dioxatetracyclo[11.3.2.01,15.07,12]octadeca-4,7(12),9-triene-8,11,17-trione
CID 134977618
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
[(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
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
7,9,10,13,14-Pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-7,9,12(17),13,18-pentaene-5,15-dione
CID 122530112

Frequently Asked Questions

What is the IUPAC name of (1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione?
The IUPAC name of (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) is (1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione.
What is the SMILES notation for (1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione?
The canonical SMILES for (1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione is C/C=C/C=C/C(=O)[C@@]12O[C@@H]1[C@]1(C)OC(=O)COC1=C(C)C2=O.
What is the InChIKey of (1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione?
The InChIKey is SVCJGTDJPJWEHR-QRHVBXRGSA-N. The full InChI is InChI=1S/C16H16O6/c1-4-5-6-7-10(17)16-12(19)9(2)13-15(3,14(16)22-16)21-11(18)8-20-13/h4-7,14H,8H2,1-3H3/b5-4+,7-6+/t14-,15-,16+/m1/s1.
What are the key properties of (1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione?
(1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione has a molecular weight of 304.30 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione is sourced from PubChem (CID 11381150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).