(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

C35H52O6 — CID 10650676

IUPAC(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
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23C[C@@H](C(C)(C)OO)OC2=C(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C3=O
InChIInChI=1S/C35H52O6/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)41-39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3/t25-,27-,33+,34-,35-/m0/s1
InChIKeyCSWYLIDLQDJVCQ-WYSBIKLGSA-N
MW568.80 g/mol
LogP8.13
Rot. Bonds11

About (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

(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 (PubChem CID 10650676) has the molecular formula C35H52O6 and a molecular weight of 568.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10650676
Molecular FormulaC35H52O6
Molecular Weight568.80 g/mol
Exact Mass568.38
IUPAC Name(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
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23C[C@@H](C(C)(C)OO)OC2=C(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C3=O
InChIInChI=1S/C35H52O6/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)41-39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3/t25-,27-,33+,34-,35-/m0/s1
InChIKeyCSWYLIDLQDJVCQ-WYSBIKLGSA-N
XLogP8.13
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 11135275
(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
(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
(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
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)-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
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
(1R,5R,7R,8S)-4-hydroxy-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-8-methyl-3,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 162818041
(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
(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
(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
(1R,3R,8S,10R)-8-(1-hydroxy-2-methylpropyl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-3-(2-trimethylsilyloxypropan-2-yl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 101391319

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23C[C@@H](C(C)(C)OO)OC2=C(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C3=O.
What is the InChIKey of (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?
The InChIKey is CSWYLIDLQDJVCQ-WYSBIKLGSA-N. The full InChI is InChI=1S/C35H52O6/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)41-39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3/t25-,27-,33+,34-,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 568.80 g/mol, XLogP of 8.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10650676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).