(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

C48H84O6 — CID 159027074

IUPAC(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
SMILESC.C.CC(C)(O)[C@@H]1CC[C@]2(C)CCC(=O)C=C2C1.CC(C)(O)[C@@H]1CC[C@]2(C)CCC(=O)C[C@]2(O)C1.CCCCC1=CCC[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C
InChIInChI=1S/C18H30O.C14H24O3.C14H22O2.2CH4/c1-5-6-8-14-9-7-11-17(4)12-10-15-13-18(14,17)19-16(15,2)3;1-12(2,16)10-4-6-13(3)7-5-11(15)9-14(13,17)8-10;1-13(2,16)10-4-6-14(3)7-5-12(15)9-11(14)8-10;;/h9,15H,5-8,10-13H2,1-4H3;10,16-17H,4-9H2,1-3H3;9-10,16H,4-8H2,1-3H3;2*1H4/t15-,17+,18+;10-,13-,14-;10-,14-;;/m111../s1
InChIKeyJUKIWCOBXDEYAR-AHPFLVQESA-N
MW757.19 g/mol
LogP11.42
Rot. Bonds5

About (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

(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 (PubChem CID 159027074) has the molecular formula C48H84O6 and a molecular weight of 757.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159027074
Molecular FormulaC48H84O6
Molecular Weight757.19 g/mol
Exact Mass756.63
IUPAC Name(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
SMILESC.C.CC(C)(O)[C@@H]1CC[C@]2(C)CCC(=O)C=C2C1.CC(C)(O)[C@@H]1CC[C@]2(C)CCC(=O)C[C@]2(O)C1.CCCCC1=CCC[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C
InChIInChI=1S/C18H30O.C14H24O3.C14H22O2.2CH4/c1-5-6-8-14-9-7-11-17(4)12-10-15-13-18(14,17)19-16(15,2)3;1-12(2,16)10-4-6-13(3)7-5-11(15)9-14(13,17)8-10;1-13(2,16)10-4-6-14(3)7-5-12(15)9-11(14)8-10;;/h9,15H,5-8,10-13H2,1-4H3;10,16-17H,4-9H2,1-3H3;9-10,16H,4-8H2,1-3H3;2*1H4/t15-,17+,18+;10-,13-,14-;10-,14-;;/m111../s1
InChIKeyJUKIWCOBXDEYAR-AHPFLVQESA-N
XLogP11.42
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.19
LogP ≤ 511.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 11424984
(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one
CID 12039329
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
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
(1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
CID 15512991
6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one
CID 14191352
(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
(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
(4aS)-4a,7-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 130670337
(4aR,7R)-1-butyl-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 11254506

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.C.CC(C)(O)[C@@H]1CC[C@]2(C)CCC(=O)C=C2C1.CC(C)(O)[C@@H]1CC[C@]2(C)CCC(=O)C[C@]2(O)C1.CCCCC1=CCC[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C.
What is the InChIKey of (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?
The InChIKey is JUKIWCOBXDEYAR-AHPFLVQESA-N. The full InChI is InChI=1S/C18H30O.C14H24O3.C14H22O2.2CH4/c1-5-6-8-14-9-7-11-17(4)12-10-15-13-18(14,17)19-16(15,2)3;1-12(2,16)10-4-6-13(3)7-5-11(15)9-14(13,17)8-10;1-13(2,16)10-4-6-14(3)7-5-12(15)9-11(14)8-10;;/h9,15H,5-8,10-13H2,1-4H3;10,16-17H,4-9H2,1-3H3;9-10,16H,4-8H2,1-3H3;2*1H4/t15-,17+,18+;10-,13-,14-;10-,14-;;/m111../s1.
What are the key properties of (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?
(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 has a molecular weight of 757.19 g/mol, XLogP of 11.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159027074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).