(1S,3S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one

C14H16O3 — CID 24745896

IUPAC(1S,3S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one
SMILESC=C1[C@@H](O)[C@H]2O[C@]23C[C@H]2C=C(C)C(=O)[C@H]2[C@]13C
InChIInChI=1S/C14H16O3/c1-6-4-8-5-14-12(17-14)11(16)7(2)13(14,3)9(8)10(6)15/h4,8-9,11-12,16H,2,5H2,1,3H3/t8-,9+,11-,12-,13+,14-/m1/s1
InChIKeyJRDLQSLNJLZYQK-MBVKLORRSA-N
MW232.28 g/mol
LogP1.23
Rot. Bonds

About (1S,3S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one

(1S,3S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one (PubChem CID 24745896) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (1S,3S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one.

Molecular Properties

Compound Name(1S,3S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one
PubChem CID24745896
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(1S,3S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one
SMILESC=C1[C@@H](O)[C@H]2O[C@]23C[C@H]2C=C(C)C(=O)[C@H]2[C@]13C
InChIInChI=1S/C14H16O3/c1-6-4-8-5-14-12(17-14)11(16)7(2)13(14,3)9(8)10(6)15/h4,8-9,11-12,16H,2,5H2,1,3H3/t8-,9+,11-,12-,13+,14-/m1/s1
InChIKeyJRDLQSLNJLZYQK-MBVKLORRSA-N
XLogP1.23
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one?
The IUPAC name of (1S,3S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one (CID 24745896) is (1S,3S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one.
What is the SMILES notation for (1S,3S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one?
The canonical SMILES for (1S,3S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one is C=C1[C@@H](O)[C@H]2O[C@]23C[C@H]2C=C(C)C(=O)[C@H]2[C@]13C.
What is the InChIKey of (1S,3S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one?
The InChIKey is JRDLQSLNJLZYQK-MBVKLORRSA-N. The full InChI is InChI=1S/C14H16O3/c1-6-4-8-5-14-12(17-14)11(16)7(2)13(14,3)9(8)10(6)15/h4,8-9,11-12,16H,2,5H2,1,3H3/t8-,9+,11-,12-,13+,14-/m1/s1.
What are the key properties of (1S,3S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one?
(1S,3S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one has a molecular weight of 232.28 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one is sourced from PubChem (CID 24745896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).