(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-3,4,4-triol

C18H30O4 — CID 163640633

IUPAC(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-3,4,4-triol
SMILESCCCCC1=C(O)C(O)(O)C[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C
InChIInChI=1S/C18H30O4/c1-5-6-7-13-14(19)18(20,21)11-16(4)9-8-12-10-17(13,16)22-15(12,2)3/h12,19-21H,5-11H2,1-4H3/t12-,16-,17+/m1/s1
InChIKeyIDYNQIVDOZQNIQ-JLZZUVOBSA-N
MW310.43 g/mol
LogP3.43
Rot. Bonds3

About (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-3,4,4-triol

(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-3,4,4-triol (PubChem CID 163640633) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-3,4,4-triol.

Molecular Properties

Compound Name(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-3,4,4-triol
PubChem CID163640633
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-3,4,4-triol
SMILESCCCCC1=C(O)C(O)(O)C[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C
InChIInChI=1S/C18H30O4/c1-5-6-7-13-14(19)18(20,21)11-16(4)9-8-12-10-17(13,16)22-15(12,2)3/h12,19-21H,5-11H2,1-4H3/t12-,16-,17+/m1/s1
InChIKeyIDYNQIVDOZQNIQ-JLZZUVOBSA-N
XLogP3.43
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-3,4,4-triol with MolForge

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Related Compounds

(4R,6R)-4-butyl-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-ol
CID 142113536
(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one
CID 12039329
(1S,3S,6R,9R)-3-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol
CID 15513011
3-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]propan-1-ol
CID 15512998
4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-1-ol
CID 68573273
(1R,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-one
CID 5320214
(1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
CID 15512991
2-[(2R,4aR)-8,8-dibutyl-4a-methyl-2,3,4,5-tetrahydronaphthalen-2-yl]propan-2-ol;(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one
CID 161444307
(4aR,7R,8aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one;(4aR,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
CID 159498391
[(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate
CID 142122560
(4aR,7R,8aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one;(4aR,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene;methane
CID 159027074
(1R,6R,8S,9S)-2-butyl-8-hydroxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one
CID 102341577

Frequently Asked Questions

What is the IUPAC name of (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-3,4,4-triol?
The IUPAC name of (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-3,4,4-triol (CID 163640633) is (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-3,4,4-triol.
What is the SMILES notation for (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-3,4,4-triol?
The canonical SMILES for (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-3,4,4-triol is CCCCC1=C(O)C(O)(O)C[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C.
What is the InChIKey of (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-3,4,4-triol?
The InChIKey is IDYNQIVDOZQNIQ-JLZZUVOBSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-6-7-13-14(19)18(20,21)11-16(4)9-8-12-10-17(13,16)22-15(12,2)3/h12,19-21H,5-11H2,1-4H3/t12-,16-,17+/m1/s1.
What are the key properties of (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-3,4,4-triol?
(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-3,4,4-triol has a molecular weight of 310.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-3,4,4-triol is sourced from PubChem (CID 163640633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).