(3R,5R,6R)-5-ethenyl-3-hydroxy-2,2,9-trimethyl-1-oxaspiro[5.5]undec-9-ene-8,11-dione

C15H20O4 — CID 10825506

IUPAC(3R,5R,6R)-5-ethenyl-3-hydroxy-2,2,9-trimethyl-1-oxaspiro[5.5]undec-9-ene-8,11-dione
SMILESC=C[C@H]1C[C@@H](O)C(C)(C)O[C@]12CC(=O)C(C)=CC2=O
InChIInChI=1S/C15H20O4/c1-5-10-7-12(17)14(3,4)19-15(10)8-11(16)9(2)6-13(15)18/h5-6,10,12,17H,1,7-8H2,2-4H3/t10-,12+,15+/m0/s1
InChIKeySXBKVOJWZAWOIQ-JVLSTEMRSA-N
MW264.32 g/mol
LogP1.58
Rot. Bonds1

About (3R,5R,6R)-5-ethenyl-3-hydroxy-2,2,9-trimethyl-1-oxaspiro[5.5]undec-9-ene-8,11-dione

(3R,5R,6R)-5-ethenyl-3-hydroxy-2,2,9-trimethyl-1-oxaspiro[5.5]undec-9-ene-8,11-dione (PubChem CID 10825506) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3R,5R,6R)-5-ethenyl-3-hydroxy-2,2,9-trimethyl-1-oxaspiro[5.5]undec-9-ene-8,11-dione.

Molecular Properties

Compound Name(3R,5R,6R)-5-ethenyl-3-hydroxy-2,2,9-trimethyl-1-oxaspiro[5.5]undec-9-ene-8,11-dione
PubChem CID10825506
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3R,5R,6R)-5-ethenyl-3-hydroxy-2,2,9-trimethyl-1-oxaspiro[5.5]undec-9-ene-8,11-dione
SMILESC=C[C@H]1C[C@@H](O)C(C)(C)O[C@]12CC(=O)C(C)=CC2=O
InChIInChI=1S/C15H20O4/c1-5-10-7-12(17)14(3,4)19-15(10)8-11(16)9(2)6-13(15)18/h5-6,10,12,17H,1,7-8H2,2-4H3/t10-,12+,15+/m0/s1
InChIKeySXBKVOJWZAWOIQ-JVLSTEMRSA-N
XLogP1.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Penicyclone A
CID 127041680
(2S,4R,5R)-4-Ethenyl-2-(1-hydroxy-1-methylethyl)-8-methyl-1-oxaspiro(4.5)dec-7-ene-6,9-dione
CID 71484130
Trichodermadione B
CID 146684329
(2S,4aS,8aS)-4a-hydroxy-2,6,7,8a-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-5,8-dione
CID 163005480
4-Ethenyl-2-(2-hydroxypropan-2-yl)-8-methyl-1-oxaspiro[4.5]dec-7-ene-6,9-dione
CID 75231864
Heliespirone C, (-)-
CID 46899823
Heliespirone A, (+)-
CID 46899989
heliespirone C
CID 71484129
(2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one
CID 101413132
(2r,4Ar,8ar)-3,4,4a,8a-tetrahydro-4a-hydroxy-2,6,7,8a-tetra-methyl-2-(4,8,12-trimethyltridecyl)-2h-chromene-5,8-dione
CID 57461355
4a-Hydroxy-2,6,7,8a-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-5,8-dione
CID 76038174
7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione
CID 91004742

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R)-5-ethenyl-3-hydroxy-2,2,9-trimethyl-1-oxaspiro[5.5]undec-9-ene-8,11-dione?
The IUPAC name of (3R,5R,6R)-5-ethenyl-3-hydroxy-2,2,9-trimethyl-1-oxaspiro[5.5]undec-9-ene-8,11-dione (CID 10825506) is (3R,5R,6R)-5-ethenyl-3-hydroxy-2,2,9-trimethyl-1-oxaspiro[5.5]undec-9-ene-8,11-dione.
What is the SMILES notation for (3R,5R,6R)-5-ethenyl-3-hydroxy-2,2,9-trimethyl-1-oxaspiro[5.5]undec-9-ene-8,11-dione?
The canonical SMILES for (3R,5R,6R)-5-ethenyl-3-hydroxy-2,2,9-trimethyl-1-oxaspiro[5.5]undec-9-ene-8,11-dione is C=C[C@H]1C[C@@H](O)C(C)(C)O[C@]12CC(=O)C(C)=CC2=O.
What is the InChIKey of (3R,5R,6R)-5-ethenyl-3-hydroxy-2,2,9-trimethyl-1-oxaspiro[5.5]undec-9-ene-8,11-dione?
The InChIKey is SXBKVOJWZAWOIQ-JVLSTEMRSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-10-7-12(17)14(3,4)19-15(10)8-11(16)9(2)6-13(15)18/h5-6,10,12,17H,1,7-8H2,2-4H3/t10-,12+,15+/m0/s1.
What are the key properties of (3R,5R,6R)-5-ethenyl-3-hydroxy-2,2,9-trimethyl-1-oxaspiro[5.5]undec-9-ene-8,11-dione?
(3R,5R,6R)-5-ethenyl-3-hydroxy-2,2,9-trimethyl-1-oxaspiro[5.5]undec-9-ene-8,11-dione has a molecular weight of 264.32 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R)-5-ethenyl-3-hydroxy-2,2,9-trimethyl-1-oxaspiro[5.5]undec-9-ene-8,11-dione is sourced from PubChem (CID 10825506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).