(1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione

C25H38O8 — CID 24799155

IUPAC(1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione
SMILESCC(C)=CC[C@]12C[C@H](O)C(C)(C)O[C@@H](C(C)(C)O)C[C@@](O)(C(=O)C(C(=O)C(C)C)=C1O)C2=O
InChIInChI=1S/C25H38O8/c1-13(2)9-10-24-11-15(26)23(7,8)33-16(22(5,6)31)12-25(32,21(24)30)20(29)17(19(24)28)18(27)14(3)4/h9,14-16,26,28,31-32H,10-12H2,1-8H3/t15-,16+,24-,25+/m0/s1
InChIKeyGJAHRUVUNWAUBO-QDRGSXSYSA-N
MW466.57 g/mol
LogP2.34
Rot. Bonds5

About (1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione

(1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione (PubChem CID 24799155) has the molecular formula C25H38O8 and a molecular weight of 466.57 g/mol. Its IUPAC name is (1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione.

Molecular Properties

Compound Name(1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione
PubChem CID24799155
Molecular FormulaC25H38O8
Molecular Weight466.57 g/mol
Exact Mass466.26
IUPAC Name(1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione
SMILESCC(C)=CC[C@]12C[C@H](O)C(C)(C)O[C@@H](C(C)(C)O)C[C@@](O)(C(=O)C(C(=O)C(C)C)=C1O)C2=O
InChIInChI=1S/C25H38O8/c1-13(2)9-10-24-11-15(26)23(7,8)33-16(22(5,6)31)12-25(32,21(24)30)20(29)17(19(24)28)18(27)14(3)4/h9,14-16,26,28,31-32H,10-12H2,1-8H3/t15-,16+,24-,25+/m0/s1
InChIKeyGJAHRUVUNWAUBO-QDRGSXSYSA-N
XLogP2.34
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.34
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 72704485
(1R,3S,4R,7R,9S,11R,13S,14S,15S)-4,11,13,14-tetrahydroxy-7-[(E,4S)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-17-oxabicyclo[11.3.1]heptadecan-5-one
CID 145992055
Petiolin L
CID 49862717
Petiolin M
CID 49862718
(2S,5R)-5-hydroxy-2-[(2S,5R,6S)-2,5,6-trihydroxy-6,10-dimethylundec-9-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 72704484
Yojironin I
CID 56662033
Yojironin H
CID 56675815
Bicycloalternarene A
CID 139584290
Bicycloalternarene B
CID 139585316
(2S,3aS,7S,7aS)-3a,6,7a-trihydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one
CID 162849212
(2S,5R)-5-hydroxy-2-[(2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 162863495
(2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione
CID 162888764

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione?
The IUPAC name of (1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione (CID 24799155) is (1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione.
What is the SMILES notation for (1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione?
The canonical SMILES for (1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione is CC(C)=CC[C@]12C[C@H](O)C(C)(C)O[C@@H](C(C)(C)O)C[C@@](O)(C(=O)C(C(=O)C(C)C)=C1O)C2=O.
What is the InChIKey of (1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione?
The InChIKey is GJAHRUVUNWAUBO-QDRGSXSYSA-N. The full InChI is InChI=1S/C25H38O8/c1-13(2)9-10-24-11-15(26)23(7,8)33-16(22(5,6)31)12-25(32,21(24)30)20(29)17(19(24)28)18(27)14(3)4/h9,14-16,26,28,31-32H,10-12H2,1-8H3/t15-,16+,24-,25+/m0/s1.
What are the key properties of (1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione?
(1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione has a molecular weight of 466.57 g/mol, XLogP of 2.34, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione is sourced from PubChem (CID 24799155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).