(1S,2S,8R,9R)-5-butoxy-4,6-dioxa-5λ5-phosphatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide

C13H21O4P — CID 118066349

IUPAC(1S,2S,8R,9R)-5-butoxy-4,6-dioxa-5λ5-phosphatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide
SMILESCCCCOP1(=O)OC[C@@H]2[C@H](CO1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H21O4P/c1-2-3-6-15-18(14)16-8-12-10-4-5-11(7-10)13(12)9-17-18/h4-5,10-13H,2-3,6-9H2,1H3/t10-,11+,12+,13-,18?
InChIKeyJQOCHFJUOHYURM-ZUWJSYCLSA-N
MW272.28 g/mol
LogP3.40
Rot. Bonds4

About (1S,2S,8R,9R)-5-butoxy-4,6-dioxa-5λ5-phosphatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide

(1S,2S,8R,9R)-5-butoxy-4,6-dioxa-5λ5-phosphatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide (PubChem CID 118066349) has the molecular formula C13H21O4P and a molecular weight of 272.28 g/mol. Its IUPAC name is (1S,2S,8R,9R)-5-butoxy-4,6-dioxa-5λ5-phosphatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide.

Molecular Properties

Compound Name(1S,2S,8R,9R)-5-butoxy-4,6-dioxa-5λ5-phosphatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide
PubChem CID118066349
Molecular FormulaC13H21O4P
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Name(1S,2S,8R,9R)-5-butoxy-4,6-dioxa-5λ5-phosphatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide
SMILESCCCCOP1(=O)OC[C@@H]2[C@H](CO1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H21O4P/c1-2-3-6-15-18(14)16-8-12-10-4-5-11(7-10)13(12)9-17-18/h4-5,10-13H,2-3,6-9H2,1H3/t10-,11+,12+,13-,18?
InChIKeyJQOCHFJUOHYURM-ZUWJSYCLSA-N
XLogP3.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexoxy-1,3,2λ5-dioxaphosphinane 2-oxide
CID 175558999
(3S,8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
CID 162932585
2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
CID 141080121
(8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
CID 101182232
1-butoxy-2,2,3,4,4-pentamethyl-1lambda5-phosphetane 1-oxide
CID 566357
4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
CID 70636781
4-octadecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
CID 70636987
2-[2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethoxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 54442923
ethyl (2S)-2-methyl-4-[(5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butanoate
CID 142351805
2-(3-methylsulfanylpropoxy)-1,3,2λ5-dioxaphospholane 2-oxide
CID 169097412
2-(4-methylpentoxy)-1,3,2λ5-dioxaphospholane 2-oxide
CID 123874175
9,10-bis(1-butoxyethoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139891333

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R,9R)-5-butoxy-4,6-dioxa-5λ5-phosphatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide?
The IUPAC name of (1S,2S,8R,9R)-5-butoxy-4,6-dioxa-5λ5-phosphatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide (CID 118066349) is (1S,2S,8R,9R)-5-butoxy-4,6-dioxa-5λ5-phosphatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide.
What is the SMILES notation for (1S,2S,8R,9R)-5-butoxy-4,6-dioxa-5λ5-phosphatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide?
The canonical SMILES for (1S,2S,8R,9R)-5-butoxy-4,6-dioxa-5λ5-phosphatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide is CCCCOP1(=O)OC[C@@H]2[C@H](CO1)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2S,8R,9R)-5-butoxy-4,6-dioxa-5λ5-phosphatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide?
The InChIKey is JQOCHFJUOHYURM-ZUWJSYCLSA-N. The full InChI is InChI=1S/C13H21O4P/c1-2-3-6-15-18(14)16-8-12-10-4-5-11(7-10)13(12)9-17-18/h4-5,10-13H,2-3,6-9H2,1H3/t10-,11+,12+,13-,18?.
What are the key properties of (1S,2S,8R,9R)-5-butoxy-4,6-dioxa-5λ5-phosphatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide?
(1S,2S,8R,9R)-5-butoxy-4,6-dioxa-5λ5-phosphatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide has a molecular weight of 272.28 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R,9R)-5-butoxy-4,6-dioxa-5λ5-phosphatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide is sourced from PubChem (CID 118066349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).