(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

C26H38O10 — CID 102265169

IUPAC(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
SMILESCOCCOC(/C=C\C[C@H](C)O)[C@@H]1OC(C)(C)O[C@H]1C/C=C/C(=O)CC(=O)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C26H38O10/c1-17(27)9-7-11-20(32-14-13-31-6)24-21(33-26(4,5)36-24)12-8-10-18(28)15-19(29)22-16-23(30)35-25(2,3)34-22/h7-8,10-11,16-17,20-21,24,27H,9,12-15H2,1-6H3/b10-8+,11-7-/t17-,20?,21-,24-/m0/s1
InChIKeyUPRGGQVGRJZECJ-VTHLLPMXSA-N
MW510.58 g/mol
LogP2.53
Rot. Bonds14

About (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

(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 (PubChem CID 102265169) has the molecular formula C26H38O10 and a molecular weight of 510.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102265169
Molecular FormulaC26H38O10
Molecular Weight510.58 g/mol
Exact Mass510.25
IUPAC Name(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
SMILESCOCCOC(/C=C\C[C@H](C)O)[C@@H]1OC(C)(C)O[C@H]1C/C=C/C(=O)CC(=O)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C26H38O10/c1-17(27)9-7-11-20(32-14-13-31-6)24-21(33-26(4,5)36-24)12-8-10-18(28)15-19(29)22-16-23(30)35-25(2,3)34-22/h7-8,10-11,16-17,20-21,24,27H,9,12-15H2,1-6H3/b10-8+,11-7-/t17-,20?,21-,24-/m0/s1
InChIKeyUPRGGQVGRJZECJ-VTHLLPMXSA-N
XLogP2.53
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 52.53
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': '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)-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 with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-[(2S)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,2-dihydroxyethyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 141267484
(E,5R,7R)-7-[(E,5R)-5-hydroxyhex-2-enoyl]oxy-5-(methoxymethoxy)-4-oxooct-2-enoic acid
CID 10807380
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCOC(/C=C\C[C@H](C)O)[C@@H]1OC(C)(C)O[C@H]1C/C=C/C(=O)CC(=O)C1=CC(=O)OC(C)(C)O1.
What is the InChIKey of (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?
The InChIKey is UPRGGQVGRJZECJ-VTHLLPMXSA-N. The full InChI is InChI=1S/C26H38O10/c1-17(27)9-7-11-20(32-14-13-31-6)24-21(33-26(4,5)36-24)12-8-10-18(28)15-19(29)22-16-23(30)35-25(2,3)34-22/h7-8,10-11,16-17,20-21,24,27H,9,12-15H2,1-6H3/b10-8+,11-7-/t17-,20?,21-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 510.58 g/mol, XLogP of 2.53, 14 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)-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 is sourced from PubChem (CID 102265169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).