methyl (5E,7E)-8-[(4R,5R)-5-[(E)-5-chloro-4-methylpent-3-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4,4-dimethyl-3-oxoocta-5,7-dienoate

C23H35ClO5 — CID 11224087

IUPACmethyl (5E,7E)-8-[(4R,5R)-5-[(E)-5-chloro-4-methylpent-3-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4,4-dimethyl-3-oxoocta-5,7-dienoate
SMILESCOC(=O)CC(=O)C(C)(C)/C=C/C=C/[C@H]1OC(C)(C)OC[C@H]1CC/C=C(\C)CCl
InChIInChI=1S/C23H35ClO5/c1-17(15-24)10-9-11-18-16-28-23(4,5)29-19(18)12-7-8-13-22(2,3)20(25)14-21(26)27-6/h7-8,10,12-13,18-19H,9,11,14-16H2,1-6H3/b12-7+,13-8+,17-10+/t18-,19-/m1/s1
InChIKeySTNVCFSKOVRFRP-ITHNDNGFSA-N
MW426.98 g/mol
LogP4.99
Rot. Bonds10

About methyl (5E,7E)-8-[(4R,5R)-5-[(E)-5-chloro-4-methylpent-3-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4,4-dimethyl-3-oxoocta-5,7-dienoate

methyl (5E,7E)-8-[(4R,5R)-5-[(E)-5-chloro-4-methylpent-3-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4,4-dimethyl-3-oxoocta-5,7-dienoate (PubChem CID 11224087) has the molecular formula C23H35ClO5 and a molecular weight of 426.98 g/mol. Its IUPAC name is methyl (5E,7E)-8-[(4R,5R)-5-[(E)-5-chloro-4-methylpent-3-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4,4-dimethyl-3-oxoocta-5,7-dienoate.

Molecular Properties

Compound Namemethyl (5E,7E)-8-[(4R,5R)-5-[(E)-5-chloro-4-methylpent-3-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4,4-dimethyl-3-oxoocta-5,7-dienoate
PubChem CID11224087
Molecular FormulaC23H35ClO5
Molecular Weight426.98 g/mol
Exact Mass426.22
IUPAC Namemethyl (5E,7E)-8-[(4R,5R)-5-[(E)-5-chloro-4-methylpent-3-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4,4-dimethyl-3-oxoocta-5,7-dienoate
SMILESCOC(=O)CC(=O)C(C)(C)/C=C/C=C/[C@H]1OC(C)(C)OC[C@H]1CC/C=C(\C)CCl
InChIInChI=1S/C23H35ClO5/c1-17(15-24)10-9-11-18-16-28-23(4,5)29-19(18)12-7-8-13-22(2,3)20(25)14-21(26)27-6/h7-8,10,12-13,18-19H,9,11,14-16H2,1-6H3/b12-7+,13-8+,17-10+/t18-,19-/m1/s1
InChIKeySTNVCFSKOVRFRP-ITHNDNGFSA-N
XLogP4.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.98
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (5E,7E)-8-[(4R,5R)-5-[(E)-5-chloro-4-methylpent-3-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4,4-dimethyl-3-oxoocta-5,7-dienoate with MolForge

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Related Compounds

methyl (5E,7E,9R,10R,13E)-12-acetyloxy-15-chloro-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate
CID 11103786
methyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate
CID 11383726
methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-chlorobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate
CID 11796721
dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate
CID 12070912
[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-chlorobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienyl] 2,2-dimethylpropanoate
CID 16039568

Frequently Asked Questions

What is the IUPAC name of methyl (5E,7E)-8-[(4R,5R)-5-[(E)-5-chloro-4-methylpent-3-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4,4-dimethyl-3-oxoocta-5,7-dienoate?
The IUPAC name of methyl (5E,7E)-8-[(4R,5R)-5-[(E)-5-chloro-4-methylpent-3-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4,4-dimethyl-3-oxoocta-5,7-dienoate (CID 11224087) is methyl (5E,7E)-8-[(4R,5R)-5-[(E)-5-chloro-4-methylpent-3-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4,4-dimethyl-3-oxoocta-5,7-dienoate.
What is the SMILES notation for methyl (5E,7E)-8-[(4R,5R)-5-[(E)-5-chloro-4-methylpent-3-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4,4-dimethyl-3-oxoocta-5,7-dienoate?
The canonical SMILES for methyl (5E,7E)-8-[(4R,5R)-5-[(E)-5-chloro-4-methylpent-3-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4,4-dimethyl-3-oxoocta-5,7-dienoate is COC(=O)CC(=O)C(C)(C)/C=C/C=C/[C@H]1OC(C)(C)OC[C@H]1CC/C=C(\C)CCl.
What is the InChIKey of methyl (5E,7E)-8-[(4R,5R)-5-[(E)-5-chloro-4-methylpent-3-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4,4-dimethyl-3-oxoocta-5,7-dienoate?
The InChIKey is STNVCFSKOVRFRP-ITHNDNGFSA-N. The full InChI is InChI=1S/C23H35ClO5/c1-17(15-24)10-9-11-18-16-28-23(4,5)29-19(18)12-7-8-13-22(2,3)20(25)14-21(26)27-6/h7-8,10,12-13,18-19H,9,11,14-16H2,1-6H3/b12-7+,13-8+,17-10+/t18-,19-/m1/s1.
What are the key properties of methyl (5E,7E)-8-[(4R,5R)-5-[(E)-5-chloro-4-methylpent-3-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4,4-dimethyl-3-oxoocta-5,7-dienoate?
methyl (5E,7E)-8-[(4R,5R)-5-[(E)-5-chloro-4-methylpent-3-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4,4-dimethyl-3-oxoocta-5,7-dienoate has a molecular weight of 426.98 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E,7E)-8-[(4R,5R)-5-[(E)-5-chloro-4-methylpent-3-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4,4-dimethyl-3-oxoocta-5,7-dienoate is sourced from PubChem (CID 11224087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).