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

C25H42O6 — CID 54280641

IUPACmethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCCC1(C=C[C@H]2CCC3(OCCO3)[C@@H]2CCCCCCC(=O)OC)OCCO1
InChIInChI=1S/C25H42O6/c1-3-4-9-14-24(28-17-18-29-24)15-12-21-13-16-25(30-19-20-31-25)22(21)10-7-5-6-8-11-23(26)27-2/h12,15,21-22H,3-11,13-14,16-20H2,1-2H3/t21-,22+/m0/s1
InChIKeyRQNQJFWIHQXZHH-FCHUYYIVSA-N
MW438.61 g/mol
LogP5.15
Rot. Bonds13

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

methyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate (PubChem CID 54280641) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is methyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
PubChem CID54280641
Molecular FormulaC25H42O6
Molecular Weight438.61 g/mol
Exact Mass438.30
IUPAC Namemethyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCCC1(C=C[C@H]2CCC3(OCCO3)[C@@H]2CCCCCCC(=O)OC)OCCO1
InChIInChI=1S/C25H42O6/c1-3-4-9-14-24(28-17-18-29-24)15-12-21-13-16-25(30-19-20-31-25)22(21)10-7-5-6-8-11-23(26)27-2/h12,15,21-22H,3-11,13-14,16-20H2,1-2H3/t21-,22+/m0/s1
InChIKeyRQNQJFWIHQXZHH-FCHUYYIVSA-N
XLogP5.15
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.15
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The IUPAC name of methyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate (CID 54280641) is methyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate.
What is the SMILES notation for methyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The canonical SMILES for methyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is CCCCCC1(C=C[C@H]2CCC3(OCCO3)[C@@H]2CCCCCCC(=O)OC)OCCO1.
What is the InChIKey of methyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The InChIKey is RQNQJFWIHQXZHH-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H42O6/c1-3-4-9-14-24(28-17-18-29-24)15-12-21-13-16-25(30-19-20-31-25)22(21)10-7-5-6-8-11-23(26)27-2/h12,15,21-22H,3-11,13-14,16-20H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of methyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
methyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate has a molecular weight of 438.61 g/mol, XLogP of 5.15, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(8R,9R)-8-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is sourced from PubChem (CID 54280641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).