(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

C27H40O10 — CID 50916554

IUPAC(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
SMILESCCOCOC(/C=C\C[C@H](C)O)[C@H]1OC(C)(C)O[C@H]1C/C=C/C(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C27H40O10/c1-7-32-17-33-22(12-8-10-18(2)28)25-23(35-27(5,6)37-25)13-9-11-19(29)14-20(30)15-21-16-24(31)36-26(3,4)34-21/h8-9,11-12,16,18,22-23,25,28H,7,10,13-15,17H2,1-6H3/b11-9+,12-8-/t18-,22?,23-,25+/m0/s1
InChIKeyHLMVWYRDBYEOHG-QTUPVHFQSA-N
MW524.61 g/mol
LogP3.27
Rot. Bonds15

About (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

(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 (PubChem CID 50916554) has the molecular formula C27H40O10 and a molecular weight of 524.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID50916554
Molecular FormulaC27H40O10
Molecular Weight524.61 g/mol
Exact Mass524.26
IUPAC Name(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
SMILESCCOCOC(/C=C\C[C@H](C)O)[C@H]1OC(C)(C)O[C@H]1C/C=C/C(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C27H40O10/c1-7-32-17-33-22(12-8-10-18(2)28)25-23(35-27(5,6)37-25)13-9-11-19(29)14-20(30)15-21-16-24(31)36-26(3,4)34-21/h8-9,11-12,16,18,22-23,25,28H,7,10,13-15,17H2,1-6H3/b11-9+,12-8-/t18-,22?,23-,25+/m0/s1
InChIKeyHLMVWYRDBYEOHG-QTUPVHFQSA-N
XLogP3.27
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 24864800
(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
(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
(E)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-6-[(4S,5R)-5-[(Z,5S)-5-hydroxy-1-(2-methoxyethoxy)hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-ene-1,3-dione
CID 102265169

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOCOC(/C=C\C[C@H](C)O)[C@H]1OC(C)(C)O[C@H]1C/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)-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?
The InChIKey is HLMVWYRDBYEOHG-QTUPVHFQSA-N. The full InChI is InChI=1S/C27H40O10/c1-7-32-17-33-22(12-8-10-18(2)28)25-23(35-27(5,6)37-25)13-9-11-19(29)14-20(30)15-21-16-24(31)36-26(3,4)34-21/h8-9,11-12,16,18,22-23,25,28H,7,10,13-15,17H2,1-6H3/b11-9+,12-8-/t18-,22?,23-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 524.61 g/mol, XLogP of 3.27, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 50916554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).