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

C40H66O3 — CID 161444307

IUPAC2-[(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
SMILESCCCCC1(CCCC)C=CC[C@@]2(C)CC[C@@H](C(C)(C)O)C=C12.CCCCC1=CC(=O)C[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C
InChIInChI=1S/C22H38O.C18H28O2/c1-6-8-13-22(14-9-7-2)15-10-12-21(5)16-11-18(17-19(21)22)20(3,4)23;1-5-6-7-13-10-15(19)12-17(4)9-8-14-11-18(13,17)20-16(14,2)3/h10,15,17-18,23H,6-9,11-14,16H2,1-5H3;10,14H,5-9,11-12H2,1-4H3/t18-,21+;14-,17-,18+/m11/s1
InChIKeyVZRPAGZTEPAXEI-GASCDPJJSA-N
MW594.97 g/mol
LogP10.86
Rot. Bonds10

About 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

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 (PubChem CID 161444307) has the molecular formula C40H66O3 and a molecular weight of 594.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID161444307
Molecular FormulaC40H66O3
Molecular Weight594.97 g/mol
Exact Mass594.50
IUPAC Name2-[(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
SMILESCCCCC1(CCCC)C=CC[C@@]2(C)CC[C@@H](C(C)(C)O)C=C12.CCCCC1=CC(=O)C[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C
InChIInChI=1S/C22H38O.C18H28O2/c1-6-8-13-22(14-9-7-2)15-10-12-21(5)16-11-18(17-19(21)22)20(3,4)23;1-5-6-7-13-10-15(19)12-17(4)9-8-14-11-18(13,17)20-16(14,2)3/h10,15,17-18,23H,6-9,11-14,16H2,1-5H3;10,14H,5-9,11-12H2,1-4H3/t18-,21+;14-,17-,18+/m11/s1
InChIKeyVZRPAGZTEPAXEI-GASCDPJJSA-N
XLogP10.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.97
LogP ≤ 510.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one
CID 12039329
(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
(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
(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
(4R,6R)-4-butyl-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-ol
CID 142113536
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
(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
[(6R)-6,10,10-trimethyl-4-prop-2-enyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methanol
CID 142113467
[(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
(1S,3S,6R,9R)-3-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol
CID 15513011
(1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
CID 15512991
(1R,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-one
CID 5320214

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC1(CCCC)C=CC[C@@]2(C)CC[C@@H](C(C)(C)O)C=C12.CCCCC1=CC(=O)C[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C.
What is the InChIKey of 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?
The InChIKey is VZRPAGZTEPAXEI-GASCDPJJSA-N. The full InChI is InChI=1S/C22H38O.C18H28O2/c1-6-8-13-22(14-9-7-2)15-10-12-21(5)16-11-18(17-19(21)22)20(3,4)23;1-5-6-7-13-10-15(19)12-17(4)9-8-14-11-18(13,17)20-16(14,2)3/h10,15,17-18,23H,6-9,11-14,16H2,1-5H3;10,14H,5-9,11-12H2,1-4H3/t18-,21+;14-,17-,18+/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 594.97 g/mol, XLogP of 10.86, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161444307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).