1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate;1,3-dioxolan-4-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C24H32O8 — CID 161462949

IUPAC1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate;1,3-dioxolan-4-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1COCOC1)C1CC2C=CC1C2.O=C(OCC1COCO1)C1CC2C=CC1C2
InChIInChI=1S/2C12H16O4/c13-12(15-6-10-5-14-7-16-10)11-4-8-1-2-9(11)3-8;13-12(16-10-5-14-7-15-6-10)11-4-8-1-2-9(11)3-8/h2*1-2,8-11H,3-7H2
InChIKeyWCBCTNIYUUIFAH-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.23
Rot. Bonds5

About 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate;1,3-dioxolan-4-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate;1,3-dioxolan-4-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 161462949) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate;1,3-dioxolan-4-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate;1,3-dioxolan-4-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID161462949
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate;1,3-dioxolan-4-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1COCOC1)C1CC2C=CC1C2.O=C(OCC1COCO1)C1CC2C=CC1C2
InChIInChI=1S/2C12H16O4/c13-12(15-6-10-5-14-7-16-10)11-4-8-1-2-9(11)3-8;13-12(16-10-5-14-7-15-6-10)11-4-8-1-2-9(11)3-8/h2*1-2,8-11H,3-7H2
InChIKeyWCBCTNIYUUIFAH-UHFFFAOYSA-N
XLogP2.23
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate;1,3-dioxolan-4-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124933514
1,3-dioxolan-4-ylmethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23561059
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
(4,4-dimethyl-5-oxooxolan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68821741
bis(oxiran-2-ylmethyl) cyclopropane-1,2-dicarboxylate
CID 23069347
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770501
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102406516
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770545
2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023936
4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22987067
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate;1,3-dioxolan-4-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate;1,3-dioxolan-4-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 161462949) is 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate;1,3-dioxolan-4-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate;1,3-dioxolan-4-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate;1,3-dioxolan-4-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OC1COCOC1)C1CC2C=CC1C2.O=C(OCC1COCO1)C1CC2C=CC1C2.
What is the InChIKey of 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate;1,3-dioxolan-4-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WCBCTNIYUUIFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H16O4/c13-12(15-6-10-5-14-7-16-10)11-4-8-1-2-9(11)3-8;13-12(16-10-5-14-7-15-6-10)11-4-8-1-2-9(11)3-8/h2*1-2,8-11H,3-7H2.
What are the key properties of 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate;1,3-dioxolan-4-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate;1,3-dioxolan-4-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 448.51 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate;1,3-dioxolan-4-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 161462949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).