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

C30H48O8 — CID 85418752

IUPAC3,6,7-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
SMILESCC(C)=CCC1CC23CC(O)C(C)(C)OC2(O)C(O)(CCC(C)(C)O)C(=O)C(C(=O)C(C)C)(C3=O)C1(C)C
InChIInChI=1S/C30H48O8/c1-17(2)11-12-19-15-27-16-20(31)26(9,10)38-30(27,37)28(36,14-13-24(5,6)35)23(34)29(22(27)33,25(19,7)8)21(32)18(3)4/h11,18-20,31,35-37H,12-16H2,1-10H3
InChIKeyOPSLSPKQOYWANA-UHFFFAOYSA-N
MW536.71 g/mol
LogP3.27
Rot. Bonds7

About 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

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 (PubChem CID 85418752) has the molecular formula C30H48O8 and a molecular weight of 536.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,6,7-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
PubChem CID85418752
Molecular FormulaC30H48O8
Molecular Weight536.71 g/mol
Exact Mass536.33
IUPAC Name3,6,7-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
SMILESCC(C)=CCC1CC23CC(O)C(C)(C)OC2(O)C(O)(CCC(C)(C)O)C(=O)C(C(=O)C(C)C)(C3=O)C1(C)C
InChIInChI=1S/C30H48O8/c1-17(2)11-12-19-15-27-16-20(31)26(9,10)38-30(27,37)28(36,14-13-24(5,6)35)23(34)29(22(27)33,25(19,7)8)21(32)18(3)4/h11,18-20,31,35-37H,12-16H2,1-10H3
InChIKeyOPSLSPKQOYWANA-UHFFFAOYSA-N
XLogP3.27
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.71
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
(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
(1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 163044486
(1R,3R,4R,5S,7R,8S)-8-hydroxy-4,7-dimethyl-1,5-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione
CID 44575718
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
(5R,6R,7R)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 123775681
(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,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
(1S)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 135013790
(1R,5R,7R,8R)-4-hydroxy-8-[(E)-5-hydroxy-4-methylpent-3-enyl]-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 162818048
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=CCC1CC23CC(O)C(C)(C)OC2(O)C(O)(CCC(C)(C)O)C(=O)C(C(=O)C(C)C)(C3=O)C1(C)C.
What is the InChIKey of 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?
The InChIKey is OPSLSPKQOYWANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O8/c1-17(2)11-12-19-15-27-16-20(31)26(9,10)38-30(27,37)28(36,14-13-24(5,6)35)23(34)29(22(27)33,25(19,7)8)21(32)18(3)4/h11,18-20,31,35-37H,12-16H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 536.71 g/mol, XLogP of 3.27, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 85418752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).