ethyl 7-[(8R,9R)-8-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate

C28H48O6 — CID 70594838

IUPACethyl 7-[(8R,9R)-8-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCC(C)(C)C1(C=C[C@H]2CCC3(OCCO3)[C@@H]2CCCCCCC(=O)OCC)OCCO1
InChIInChI=1S/C28H48O6/c1-5-7-16-26(3,4)28(33-21-22-34-28)18-15-23-14-17-27(31-19-20-32-27)24(23)12-10-8-9-11-13-25(29)30-6-2/h15,18,23-24H,5-14,16-17,19-22H2,1-4H3/t23-,24-/m1/s1
InChIKeyGAVPOFCLVJWSMM-DNQXCXABSA-N
MW480.69 g/mol
LogP6.18
Rot. Bonds14

About ethyl 7-[(8R,9R)-8-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate

ethyl 7-[(8R,9R)-8-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate (PubChem CID 70594838) has the molecular formula C28H48O6 and a molecular weight of 480.69 g/mol. Its IUPAC name is ethyl 7-[(8R,9R)-8-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(8R,9R)-8-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
PubChem CID70594838
Molecular FormulaC28H48O6
Molecular Weight480.69 g/mol
Exact Mass480.35
IUPAC Nameethyl 7-[(8R,9R)-8-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCC(C)(C)C1(C=C[C@H]2CCC3(OCCO3)[C@@H]2CCCCCCC(=O)OCC)OCCO1
InChIInChI=1S/C28H48O6/c1-5-7-16-26(3,4)28(33-21-22-34-28)18-15-23-14-17-27(31-19-20-32-27)24(23)12-10-8-9-11-13-25(29)30-6-2/h15,18,23-24H,5-14,16-17,19-22H2,1-4H3/t23-,24-/m1/s1
InChIKeyGAVPOFCLVJWSMM-DNQXCXABSA-N
XLogP6.18
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 7-[(8R,9R)-8-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate with MolForge

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Related Compounds

[(2E)-2-[(2S)-2-[(1S,2R,5S)-5-[(2S)-but-3-en-2-yl]-2-(methoxymethoxy)-2-(methoxymethyl)cyclopentanecarbonyl]-2-methyl-5-propan-2-ylcyclopentylidene]ethyl] acetate
CID 162403396
2-[8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
CID 21450499
methyl 5-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl]pentanoate
CID 22858612
7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
CID 53792558
methyl 7-[(8R,9R)-8-(5-ethoxy-4,4-dimethylpent-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate
CID 53801401
ethyl 7-[(1R,5R)-5-(3,3-diethoxyoct-1-enyl)-2,2-diethoxycyclopentyl]heptanoate
CID 53828974
ethyl 7-[(1R,5R)-5-(3,3-dimethoxyoct-1-enyl)-2,2-dimethoxycyclopentyl]heptanoate
CID 53937402
methyl 7-[(8R,9R)-8-(5-methoxy-4,4-dimethylpent-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate
CID 53964731
7-{7-(3-Hydroxy-3-methyl-4-propoxybut-1-enyl)-1,4-dioxaspiro[4,4]non-6-yl}heptanoic acid
CID 54012808
ethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
CID 54016752
7-{7-(3-Hydroxy-6-methoxy-3-methylhex-1-enyl)-1,4-dioxaspiro[4,4]non-6-yl}heptanoic acid
CID 54099121
methyl 7-[(8R,9R)-8-(6-methoxy-4,4-dimethylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate
CID 54211296

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(8R,9R)-8-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The IUPAC name of ethyl 7-[(8R,9R)-8-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate (CID 70594838) is ethyl 7-[(8R,9R)-8-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate.
What is the SMILES notation for ethyl 7-[(8R,9R)-8-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The canonical SMILES for ethyl 7-[(8R,9R)-8-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is CCCCC(C)(C)C1(C=C[C@H]2CCC3(OCCO3)[C@@H]2CCCCCCC(=O)OCC)OCCO1.
What is the InChIKey of ethyl 7-[(8R,9R)-8-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The InChIKey is GAVPOFCLVJWSMM-DNQXCXABSA-N. The full InChI is InChI=1S/C28H48O6/c1-5-7-16-26(3,4)28(33-21-22-34-28)18-15-23-14-17-27(31-19-20-32-27)24(23)12-10-8-9-11-13-25(29)30-6-2/h15,18,23-24H,5-14,16-17,19-22H2,1-4H3/t23-,24-/m1/s1.
What are the key properties of ethyl 7-[(8R,9R)-8-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
ethyl 7-[(8R,9R)-8-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate has a molecular weight of 480.69 g/mol, XLogP of 6.18, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(8R,9R)-8-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is sourced from PubChem (CID 70594838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).