(4S,8R,9R)-4-hydroxy-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-en-11-one

C15H20O3 — CID 71717615

IUPAC(4S,8R,9R)-4-hydroxy-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-en-11-one
SMILESC=C(C)[C@H]1CCC(=C)[C@@H](O)CCC2=C[C@H]1OC2=O
InChIInChI=1S/C15H20O3/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h8,12-14,16H,1,3-7H2,2H3/t12-,13+,14-/m1/s1
InChIKeyAHRAJHROHXBDAF-HZSPNIEDSA-N
MW248.32 g/mol
LogP2.52
Rot. Bonds1

About (4S,8R,9R)-4-hydroxy-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-en-11-one

(4S,8R,9R)-4-hydroxy-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-en-11-one (PubChem CID 71717615) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4S,8R,9R)-4-hydroxy-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-en-11-one.

Molecular Properties

Compound Name(4S,8R,9R)-4-hydroxy-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-en-11-one
PubChem CID71717615
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4S,8R,9R)-4-hydroxy-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-en-11-one
SMILESC=C(C)[C@H]1CCC(=C)[C@@H](O)CCC2=C[C@H]1OC2=O
InChIInChI=1S/C15H20O3/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h8,12-14,16H,1,3-7H2,2H3/t12-,13+,14-/m1/s1
InChIKeyAHRAJHROHXBDAF-HZSPNIEDSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,8R,9R)-4-hydroxy-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-en-11-one?
The IUPAC name of (4S,8R,9R)-4-hydroxy-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-en-11-one (CID 71717615) is (4S,8R,9R)-4-hydroxy-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-en-11-one.
What is the SMILES notation for (4S,8R,9R)-4-hydroxy-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-en-11-one?
The canonical SMILES for (4S,8R,9R)-4-hydroxy-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-en-11-one is C=C(C)[C@H]1CCC(=C)[C@@H](O)CCC2=C[C@H]1OC2=O.
What is the InChIKey of (4S,8R,9R)-4-hydroxy-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-en-11-one?
The InChIKey is AHRAJHROHXBDAF-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h8,12-14,16H,1,3-7H2,2H3/t12-,13+,14-/m1/s1.
What are the key properties of (4S,8R,9R)-4-hydroxy-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-en-11-one?
(4S,8R,9R)-4-hydroxy-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-en-11-one has a molecular weight of 248.32 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R,9R)-4-hydroxy-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-en-11-one is sourced from PubChem (CID 71717615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).