(1S,2R,7R,9R,11R)-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-ol

C15H22O3 — CID 11054073

IUPAC(1S,2R,7R,9R,11R)-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-ol
SMILESC=C1[C@H]2C[C@@H](O)[C@]1(C)[C@@]1(CO)CCC(C)=C[C@H]1O2
InChIInChI=1S/C15H22O3/c1-9-4-5-15(8-16)13(6-9)18-11-7-12(17)14(15,3)10(11)2/h6,11-13,16-17H,2,4-5,7-8H2,1,3H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeyXARFTSXTPBVXCB-KJWHEZOQSA-N
MW250.34 g/mol
LogP1.80
Rot. Bonds1

About (1S,2R,7R,9R,11R)-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-ol

(1S,2R,7R,9R,11R)-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-ol (PubChem CID 11054073) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,2R,7R,9R,11R)-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-ol.

Molecular Properties

Compound Name(1S,2R,7R,9R,11R)-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-ol
PubChem CID11054073
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,2R,7R,9R,11R)-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-ol
SMILESC=C1[C@H]2C[C@@H](O)[C@]1(C)[C@@]1(CO)CCC(C)=C[C@H]1O2
InChIInChI=1S/C15H22O3/c1-9-4-5-15(8-16)13(6-9)18-11-7-12(17)14(15,3)10(11)2/h6,11-13,16-17H,2,4-5,7-8H2,1,3H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeyXARFTSXTPBVXCB-KJWHEZOQSA-N
XLogP1.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
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 (1S,2R,7R,9R,11R)-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-ol?
The IUPAC name of (1S,2R,7R,9R,11R)-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-ol (CID 11054073) is (1S,2R,7R,9R,11R)-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-ol.
What is the SMILES notation for (1S,2R,7R,9R,11R)-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-ol?
The canonical SMILES for (1S,2R,7R,9R,11R)-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-ol is C=C1[C@H]2C[C@@H](O)[C@]1(C)[C@@]1(CO)CCC(C)=C[C@H]1O2.
What is the InChIKey of (1S,2R,7R,9R,11R)-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-ol?
The InChIKey is XARFTSXTPBVXCB-KJWHEZOQSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-4-5-15(8-16)13(6-9)18-11-7-12(17)14(15,3)10(11)2/h6,11-13,16-17H,2,4-5,7-8H2,1,3H3/t11-,12-,13-,14-,15-/m1/s1.
What are the key properties of (1S,2R,7R,9R,11R)-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-ol?
(1S,2R,7R,9R,11R)-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-ol has a molecular weight of 250.34 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,9R,11R)-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-11-ol is sourced from PubChem (CID 11054073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).