(1S,5R,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-2(6)-en-3-one

C15H22O4 — CID 10825647

IUPAC(1S,5R,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-2(6)-en-3-one
SMILESCC(C)[C@]12CC[C@](C)(OO1)C1=C([C@H](C)CC1=O)[C@@H]2O
InChIInChI=1S/C15H22O4/c1-8(2)15-6-5-14(4,18-19-15)12-10(16)7-9(3)11(12)13(15)17/h8-9,13,17H,5-7H2,1-4H3/t9-,13+,14+,15+/m1/s1
InChIKeyBDBRZURCDWHOCK-GBALPHGKSA-N
MW266.34 g/mol
LogP2.16
Rot. Bonds1

About (1S,5R,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-2(6)-en-3-one

(1S,5R,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-2(6)-en-3-one (PubChem CID 10825647) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,5R,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-2(6)-en-3-one.

Molecular Properties

Compound Name(1S,5R,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-2(6)-en-3-one
PubChem CID10825647
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,5R,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-2(6)-en-3-one
SMILESCC(C)[C@]12CC[C@](C)(OO1)C1=C([C@H](C)CC1=O)[C@@H]2O
InChIInChI=1S/C15H22O4/c1-8(2)15-6-5-14(4,18-19-15)12-10(16)7-9(3)11(12)13(15)17/h8-9,13,17H,5-7H2,1-4H3/t9-,13+,14+,15+/m1/s1
InChIKeyBDBRZURCDWHOCK-GBALPHGKSA-N
XLogP2.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-2(6)-en-3-one?
The IUPAC name of (1S,5R,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-2(6)-en-3-one (CID 10825647) is (1S,5R,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-2(6)-en-3-one.
What is the SMILES notation for (1S,5R,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-2(6)-en-3-one?
The canonical SMILES for (1S,5R,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-2(6)-en-3-one is CC(C)[C@]12CC[C@](C)(OO1)C1=C([C@H](C)CC1=O)[C@@H]2O.
What is the InChIKey of (1S,5R,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-2(6)-en-3-one?
The InChIKey is BDBRZURCDWHOCK-GBALPHGKSA-N. The full InChI is InChI=1S/C15H22O4/c1-8(2)15-6-5-14(4,18-19-15)12-10(16)7-9(3)11(12)13(15)17/h8-9,13,17H,5-7H2,1-4H3/t9-,13+,14+,15+/m1/s1.
What are the key properties of (1S,5R,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-2(6)-en-3-one?
(1S,5R,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-2(6)-en-3-one has a molecular weight of 266.34 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S,8S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-2(6)-en-3-one is sourced from PubChem (CID 10825647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).