methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate

C25H38O7 — CID 10837271

IUPACmethyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate
SMILESCOC(=O)C[C@H](/C=C/C=C/C=C/C[C@@H]1OC(C)(C)O[C@@H](/C(C)=C\COC(C)=O)[C@H]1C)OC
InChIInChI=1S/C25H38O7/c1-18(15-16-30-20(3)26)24-19(2)22(31-25(4,5)32-24)14-12-10-8-9-11-13-21(28-6)17-23(27)29-7/h8-13,15,19,21-22,24H,14,16-17H2,1-7H3/b9-8+,12-10+,13-11+,18-15-/t19-,21-,22-,24-/m0/s1
InChIKeyOVPAZQUUQAUMHS-WMFSBHLFSA-N
MW450.57 g/mol
LogP4.29
Rot. Bonds11

About methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate

methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate (PubChem CID 10837271) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate.

Molecular Properties

Compound Namemethyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate
PubChem CID10837271
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Namemethyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate
SMILESCOC(=O)C[C@H](/C=C/C=C/C=C/C[C@@H]1OC(C)(C)O[C@@H](/C(C)=C\COC(C)=O)[C@H]1C)OC
InChIInChI=1S/C25H38O7/c1-18(15-16-30-20(3)26)24-19(2)22(31-25(4,5)32-24)14-12-10-8-9-11-13-21(28-6)17-23(27)29-7/h8-13,15,19,21-22,24H,14,16-17H2,1-7H3/b9-8+,12-10+,13-11+,18-15-/t19-,21-,22-,24-/m0/s1
InChIKeyOVPAZQUUQAUMHS-WMFSBHLFSA-N
XLogP4.29
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate with MolForge

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Launch Full Analysis

Related Compounds

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CID 134938993
[(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate
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CID 10550172
methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate
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[(3R,4S,5E,7E,9R)-9-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-methylundeca-1,5,7,10-tetraen-4-yl] acetate
CID 10864042

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate?
The IUPAC name of methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate (CID 10837271) is methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate.
What is the SMILES notation for methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate?
The canonical SMILES for methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate is COC(=O)C[C@H](/C=C/C=C/C=C/C[C@@H]1OC(C)(C)O[C@@H](/C(C)=C\COC(C)=O)[C@H]1C)OC.
What is the InChIKey of methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate?
The InChIKey is OVPAZQUUQAUMHS-WMFSBHLFSA-N. The full InChI is InChI=1S/C25H38O7/c1-18(15-16-30-20(3)26)24-19(2)22(31-25(4,5)32-24)14-12-10-8-9-11-13-21(28-6)17-23(27)29-7/h8-13,15,19,21-22,24H,14,16-17H2,1-7H3/b9-8+,12-10+,13-11+,18-15-/t19-,21-,22-,24-/m0/s1.
What are the key properties of methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate?
methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate has a molecular weight of 450.57 g/mol, XLogP of 4.29, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate is sourced from PubChem (CID 10837271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).