(7R)-1,4-dioxadispiro[4.1.57.35]pentadec-8-ene;(7R)-7-(4-oxobutyl)-1,4-dioxaspiro[4.5]decane-7-carbaldehyde

C26H40O6 — CID 161005726

IUPAC(7R)-1,4-dioxadispiro[4.1.57.35]pentadec-8-ene;(7R)-7-(4-oxobutyl)-1,4-dioxaspiro[4.5]decane-7-carbaldehyde
SMILESC1=C[C@]2(CCC1)CCCC1(C2)OCCO1.O=CCCC[C@@]1(C=O)CCCC2(C1)OCCO2
InChIInChI=1S/C13H20O4.C13H20O2/c14-7-2-1-4-12(11-15)5-3-6-13(10-12)16-8-9-17-13;1-2-5-12(6-3-1)7-4-8-13(11-12)14-9-10-15-13/h7,11H,1-6,8-10H2;2,5H,1,3-4,6-11H2/t2*12-/m10/s1
InChIKeyTWLZEUNBVUNAII-IZIBOJBPSA-N
MW448.60 g/mol
LogP4.89
Rot. Bonds5

About (7R)-1,4-dioxadispiro[4.1.57.35]pentadec-8-ene;(7R)-7-(4-oxobutyl)-1,4-dioxaspiro[4.5]decane-7-carbaldehyde

(7R)-1,4-dioxadispiro[4.1.57.35]pentadec-8-ene;(7R)-7-(4-oxobutyl)-1,4-dioxaspiro[4.5]decane-7-carbaldehyde (PubChem CID 161005726) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is (7R)-1,4-dioxadispiro[4.1.57.35]pentadec-8-ene;(7R)-7-(4-oxobutyl)-1,4-dioxaspiro[4.5]decane-7-carbaldehyde.

Molecular Properties

Compound Name(7R)-1,4-dioxadispiro[4.1.57.35]pentadec-8-ene;(7R)-7-(4-oxobutyl)-1,4-dioxaspiro[4.5]decane-7-carbaldehyde
PubChem CID161005726
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name(7R)-1,4-dioxadispiro[4.1.57.35]pentadec-8-ene;(7R)-7-(4-oxobutyl)-1,4-dioxaspiro[4.5]decane-7-carbaldehyde
SMILESC1=C[C@]2(CCC1)CCCC1(C2)OCCO1.O=CCCC[C@@]1(C=O)CCCC2(C1)OCCO2
InChIInChI=1S/C13H20O4.C13H20O2/c14-7-2-1-4-12(11-15)5-3-6-13(10-12)16-8-9-17-13;1-2-5-12(6-3-1)7-4-8-13(11-12)14-9-10-15-13/h7,11H,1-6,8-10H2;2,5H,1,3-4,6-11H2/t2*12-/m10/s1
InChIKeyTWLZEUNBVUNAII-IZIBOJBPSA-N
XLogP4.89
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (7R)-1,4-dioxadispiro[4.1.57.35]pentadec-8-ene;(7R)-7-(4-oxobutyl)-1,4-dioxaspiro[4.5]decane-7-carbaldehyde?
The IUPAC name of (7R)-1,4-dioxadispiro[4.1.57.35]pentadec-8-ene;(7R)-7-(4-oxobutyl)-1,4-dioxaspiro[4.5]decane-7-carbaldehyde (CID 161005726) is (7R)-1,4-dioxadispiro[4.1.57.35]pentadec-8-ene;(7R)-7-(4-oxobutyl)-1,4-dioxaspiro[4.5]decane-7-carbaldehyde.
What is the SMILES notation for (7R)-1,4-dioxadispiro[4.1.57.35]pentadec-8-ene;(7R)-7-(4-oxobutyl)-1,4-dioxaspiro[4.5]decane-7-carbaldehyde?
The canonical SMILES for (7R)-1,4-dioxadispiro[4.1.57.35]pentadec-8-ene;(7R)-7-(4-oxobutyl)-1,4-dioxaspiro[4.5]decane-7-carbaldehyde is C1=C[C@]2(CCC1)CCCC1(C2)OCCO1.O=CCCC[C@@]1(C=O)CCCC2(C1)OCCO2.
What is the InChIKey of (7R)-1,4-dioxadispiro[4.1.57.35]pentadec-8-ene;(7R)-7-(4-oxobutyl)-1,4-dioxaspiro[4.5]decane-7-carbaldehyde?
The InChIKey is TWLZEUNBVUNAII-IZIBOJBPSA-N. The full InChI is InChI=1S/C13H20O4.C13H20O2/c14-7-2-1-4-12(11-15)5-3-6-13(10-12)16-8-9-17-13;1-2-5-12(6-3-1)7-4-8-13(11-12)14-9-10-15-13/h7,11H,1-6,8-10H2;2,5H,1,3-4,6-11H2/t2*12-/m10/s1.
What are the key properties of (7R)-1,4-dioxadispiro[4.1.57.35]pentadec-8-ene;(7R)-7-(4-oxobutyl)-1,4-dioxaspiro[4.5]decane-7-carbaldehyde?
(7R)-1,4-dioxadispiro[4.1.57.35]pentadec-8-ene;(7R)-7-(4-oxobutyl)-1,4-dioxaspiro[4.5]decane-7-carbaldehyde has a molecular weight of 448.60 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1,4-dioxadispiro[4.1.57.35]pentadec-8-ene;(7R)-7-(4-oxobutyl)-1,4-dioxaspiro[4.5]decane-7-carbaldehyde is sourced from PubChem (CID 161005726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).