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

C22H30O7 — CID 44518234

IUPAC6-[(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
SMILESC/C=C\[C@H]1OC(C)(C)O[C@H]1CC/C=C/C(O)=C/C(=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/h6-7,9-10,12,14,18-19,23H,8,11,13H2,1-5H3/b9-6-,10-7+,15-12-/t18-,19+/m1/s1
InChIKeyQHNHZXMBINQFLM-NIMXQKFQSA-N
MW406.48 g/mol
LogP4.01
Rot. Bonds8

About 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

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 (PubChem CID 44518234) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID44518234
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name6-[(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
SMILESC/C=C\[C@H]1OC(C)(C)O[C@H]1CC/C=C/C(O)=C/C(=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/h6-7,9-10,12,14,18-19,23H,8,11,13H2,1-5H3/b9-6-,10-7+,15-12-/t18-,19+/m1/s1
InChIKeyQHNHZXMBINQFLM-NIMXQKFQSA-N
XLogP4.01
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\[C@H]1OC(C)(C)O[C@H]1CC/C=C/C(O)=C/C(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is QHNHZXMBINQFLM-NIMXQKFQSA-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/h6-7,9-10,12,14,18-19,23H,8,11,13H2,1-5H3/b9-6-,10-7+,15-12-/t18-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 406.48 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44518234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).