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

C29H50O6 — CID 70596445

IUPACethyl 7-[(8R,9R)-8-[2-[2-(2-methylheptan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCCC(C)(C)C1(C=C[C@H]2CCC3(OCCO3)[C@@H]2CCCCCCC(=O)OCC)OCCO1
InChIInChI=1S/C29H50O6/c1-5-7-12-17-27(3,4)29(34-22-23-35-29)19-16-24-15-18-28(32-20-21-33-28)25(24)13-10-8-9-11-14-26(30)31-6-2/h16,19,24-25H,5-15,17-18,20-23H2,1-4H3/t24-,25-/m1/s1
InChIKeyAPFBYPFLHZNIJD-JWQCQUIFSA-N
MW494.71 g/mol
LogP6.57
Rot. Bonds15

About ethyl 7-[(8R,9R)-8-[2-[2-(2-methylheptan-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-methylheptan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate (PubChem CID 70596445) has the molecular formula C29H50O6 and a molecular weight of 494.71 g/mol. Its IUPAC name is ethyl 7-[(8R,9R)-8-[2-[2-(2-methylheptan-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-methylheptan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
PubChem CID70596445
Molecular FormulaC29H50O6
Molecular Weight494.71 g/mol
Exact Mass494.36
IUPAC Nameethyl 7-[(8R,9R)-8-[2-[2-(2-methylheptan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCCC(C)(C)C1(C=C[C@H]2CCC3(OCCO3)[C@@H]2CCCCCCC(=O)OCC)OCCO1
InChIInChI=1S/C29H50O6/c1-5-7-12-17-27(3,4)29(34-22-23-35-29)19-16-24-15-18-28(32-20-21-33-28)25(24)13-10-8-9-11-14-26(30)31-6-2/h16,19,24-25H,5-15,17-18,20-23H2,1-4H3/t24-,25-/m1/s1
InChIKeyAPFBYPFLHZNIJD-JWQCQUIFSA-N
XLogP6.57
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.71
LogP ≤ 56.57
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-methylheptan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(8R,9R)-8-[2-[2-(2-methylheptan-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-methylheptan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate (CID 70596445) is ethyl 7-[(8R,9R)-8-[2-[2-(2-methylheptan-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-methylheptan-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-methylheptan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is CCCCCC(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-methylheptan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The InChIKey is APFBYPFLHZNIJD-JWQCQUIFSA-N. The full InChI is InChI=1S/C29H50O6/c1-5-7-12-17-27(3,4)29(34-22-23-35-29)19-16-24-15-18-28(32-20-21-33-28)25(24)13-10-8-9-11-14-26(30)31-6-2/h16,19,24-25H,5-15,17-18,20-23H2,1-4H3/t24-,25-/m1/s1.
What are the key properties of ethyl 7-[(8R,9R)-8-[2-[2-(2-methylheptan-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-methylheptan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate has a molecular weight of 494.71 g/mol, XLogP of 6.57, 15 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-methylheptan-2-yl)-1,3-dioxolan-2-yl]ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is sourced from PubChem (CID 70596445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).