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

C29H50O6 — CID 70596192

IUPACethyl 7-[(8R,9R)-8-[2-(2-octan-2-yl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCCCC(C)C1(C=C[C@H]2CCC3(OCCO3)[C@@H]2CCCCCCC(=O)OCC)OCCO1
InChIInChI=1S/C29H50O6/c1-4-6-7-10-13-24(3)28(32-20-21-33-28)18-16-25-17-19-29(34-22-23-35-29)26(25)14-11-8-9-12-15-27(30)31-5-2/h16,18,24-26H,4-15,17,19-23H2,1-3H3/t24?,25-,26+/m0/s1
InChIKeyQWCKCKBCFHMIMS-XBCLTQTASA-N
MW494.71 g/mol
LogP6.57
Rot. Bonds16

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

ethyl 7-[(8R,9R)-8-[2-(2-octan-2-yl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate (PubChem CID 70596192) 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-octan-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-octan-2-yl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
PubChem CID70596192
Molecular FormulaC29H50O6
Molecular Weight494.71 g/mol
Exact Mass494.36
IUPAC Nameethyl 7-[(8R,9R)-8-[2-(2-octan-2-yl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCCCC(C)C1(C=C[C@H]2CCC3(OCCO3)[C@@H]2CCCCCCC(=O)OCC)OCCO1
InChIInChI=1S/C29H50O6/c1-4-6-7-10-13-24(3)28(32-20-21-33-28)18-16-25-17-19-29(34-22-23-35-29)26(25)14-11-8-9-12-15-27(30)31-5-2/h16,18,24-26H,4-15,17,19-23H2,1-3H3/t24?,25-,26+/m0/s1
InChIKeyQWCKCKBCFHMIMS-XBCLTQTASA-N
XLogP6.57
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
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-octan-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-octan-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-octan-2-yl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate (CID 70596192) is ethyl 7-[(8R,9R)-8-[2-(2-octan-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-octan-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-octan-2-yl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is CCCCCCC(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-octan-2-yl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The InChIKey is QWCKCKBCFHMIMS-XBCLTQTASA-N. The full InChI is InChI=1S/C29H50O6/c1-4-6-7-10-13-24(3)28(32-20-21-33-28)18-16-25-17-19-29(34-22-23-35-29)26(25)14-11-8-9-12-15-27(30)31-5-2/h16,18,24-26H,4-15,17,19-23H2,1-3H3/t24?,25-,26+/m0/s1.
What are the key properties of ethyl 7-[(8R,9R)-8-[2-(2-octan-2-yl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
ethyl 7-[(8R,9R)-8-[2-(2-octan-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, 16 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-octan-2-yl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is sourced from PubChem (CID 70596192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).