(1S,3S,8R,10S)-10-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

C25H38O6 — CID 11640632

IUPAC(1S,3S,8R,10S)-10-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
SMILESCC(C)C(=O)[C@@]12C(=O)C=C3O[C@H](C(C)(C)O)C[C@]3(C[C@H](CCC(C)(C)O)C1(C)C)C2=O
InChIInChI=1S/C25H38O6/c1-14(2)19(27)25-16(26)11-17-24(20(25)28,13-18(31-17)23(7,8)30)12-15(22(25,5)6)9-10-21(3,4)29/h11,14-15,18,29-30H,9-10,12-13H2,1-8H3/t15-,18-,24-,25+/m0/s1
InChIKeyVXKQVLVRJUCFHR-YELKHUEOSA-N
MW434.57 g/mol
LogP3.38
Rot. Bonds6

About (1S,3S,8R,10S)-10-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

(1S,3S,8R,10S)-10-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (PubChem CID 11640632) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is (1S,3S,8R,10S)-10-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.

Molecular Properties

Compound Name(1S,3S,8R,10S)-10-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
PubChem CID11640632
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name(1S,3S,8R,10S)-10-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
SMILESCC(C)C(=O)[C@@]12C(=O)C=C3O[C@H](C(C)(C)O)C[C@]3(C[C@H](CCC(C)(C)O)C1(C)C)C2=O
InChIInChI=1S/C25H38O6/c1-14(2)19(27)25-16(26)11-17-24(20(25)28,13-18(31-17)23(7,8)30)12-15(22(25,5)6)9-10-21(3,4)29/h11,14-15,18,29-30H,9-10,12-13H2,1-8H3/t15-,18-,24-,25+/m0/s1
InChIKeyVXKQVLVRJUCFHR-YELKHUEOSA-N
XLogP3.38
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,3S,8R,10S)-10-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione with MolForge

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Related Compounds

6-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-10-(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 162905799
(3S)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 134852064
3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylbutanoyl)-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 163047983
(1S,3S,8R,9R,10S)-6-[[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl]-3-(2-hydroxypropan-2-yl)-9-methyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 73347651
3,6,7-trihydroxy-7-(3-hydroxy-3-methylbutyl)-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-5-oxatricyclo[7.3.1.01,6]tridecane-8,13-dione
CID 85418752
(1S,3S,8R,9R,10S)-3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 10650676
(1S,3S,8R,10R)-8-benzoyl-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 162942321
(3S)-8-benzoyl-3-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 86765189
(1R,3R,8S,10S)-8-benzoyl-10-(3-hydroxy-3-methylbut-1-enyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-6-(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 163035213
(1S,4R,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-1-[(2S)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
CID 122179191
(1S,3S,8R,9R,10S)-9-methyl-6,9,10-tris(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 101173146
(1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
CID 11015139

Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R,10S)-10-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The IUPAC name of (1S,3S,8R,10S)-10-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (CID 11640632) is (1S,3S,8R,10S)-10-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.
What is the SMILES notation for (1S,3S,8R,10S)-10-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The canonical SMILES for (1S,3S,8R,10S)-10-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione is CC(C)C(=O)[C@@]12C(=O)C=C3O[C@H](C(C)(C)O)C[C@]3(C[C@H](CCC(C)(C)O)C1(C)C)C2=O.
What is the InChIKey of (1S,3S,8R,10S)-10-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The InChIKey is VXKQVLVRJUCFHR-YELKHUEOSA-N. The full InChI is InChI=1S/C25H38O6/c1-14(2)19(27)25-16(26)11-17-24(20(25)28,13-18(31-17)23(7,8)30)12-15(22(25,5)6)9-10-21(3,4)29/h11,14-15,18,29-30H,9-10,12-13H2,1-8H3/t15-,18-,24-,25+/m0/s1.
What are the key properties of (1S,3S,8R,10S)-10-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
(1S,3S,8R,10S)-10-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione has a molecular weight of 434.57 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R,10S)-10-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione is sourced from PubChem (CID 11640632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).