(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione

C22H30O7 — CID 134844015

IUPAC(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione
SMILESC/C=C\[C@H]1OC(C)(C)O[C@H]1CC/C=C/C(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C22H30O7/c1-6-9-18-19(28-22(4,5)27-18)11-8-7-10-15(23)12-16(24)13-17-14-20(25)29-21(2,3)26-17/h6-7,9-10,14,18-19H,8,11-13H2,1-5H3/b9-6-,10-7+/t18-,19+/m1/s1
InChIKeyWYTSBTCOOLPMEY-DFZOAOEBSA-N
MW406.48 g/mol
LogP3.53
Rot. Bonds9

About (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione

(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione (PubChem CID 134844015) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione.

Molecular Properties

Compound Name(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione
PubChem CID134844015
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione
SMILESC/C=C\[C@H]1OC(C)(C)O[C@H]1CC/C=C/C(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C22H30O7/c1-6-9-18-19(28-22(4,5)27-18)11-8-7-10-15(23)12-16(24)13-17-14-20(25)29-21(2,3)26-17/h6-7,9-10,14,18-19H,8,11-13H2,1-5H3/b9-6-,10-7+/t18-,19+/m1/s1
InChIKeyWYTSBTCOOLPMEY-DFZOAOEBSA-N
XLogP3.53
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 24864800
ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate
CID 138967706
ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopent-4-enoate
CID 11010120
methyl (5Z,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-oxodeca-5,9-dienoate
CID 11112290
(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)hept-5-ene-2,4-dione
CID 25033610
6-[(3Z,5E)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-oxoocta-3,5-dienyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 44518234
6-[3-(2-Ethenyl-1,3-dioxolan-2-yl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 46915617
(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-7-[(4S,5S)-5-[(Z,5S)-1-(ethoxymethoxy)-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-ene-2,4-dione
CID 50916554
prop-2-enyl (E)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-7-[(4S,5R)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-3-oxohept-4-enoate
CID 101535086
(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione
CID 101535087
(8E)-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-11-[(4S,5R)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]undeca-1,8-diene-5,7-dione
CID 101535089

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione?
The IUPAC name of (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione (CID 134844015) is (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione.
What is the SMILES notation for (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione?
The canonical SMILES for (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione is C/C=C\[C@H]1OC(C)(C)O[C@H]1CC/C=C/C(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione?
The InChIKey is WYTSBTCOOLPMEY-DFZOAOEBSA-N. The full InChI is InChI=1S/C22H30O7/c1-6-9-18-19(28-22(4,5)27-18)11-8-7-10-15(23)12-16(24)13-17-14-20(25)29-21(2,3)26-17/h6-7,9-10,14,18-19H,8,11-13H2,1-5H3/b9-6-,10-7+/t18-,19+/m1/s1.
What are the key properties of (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione?
(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione has a molecular weight of 406.48 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8-[(4S,5R)-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,3-dioxolan-4-yl]oct-5-ene-2,4-dione is sourced from PubChem (CID 134844015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).