(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

C31H46O5 — CID 44575718

IUPAC(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
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(C)C(=O)C3(CC=C(C)C)O[C@]2(O)[C@]1(C(=O)C(C)C)C3=O
InChIInChI=1S/C31H46O5/c1-19(2)12-11-16-27(9)23(14-13-20(3)4)18-28(10)25(33)29(17-15-21(5)6)26(34)30(27,24(32)22(7)8)31(28,35)36-29/h12-13,15,22-23,35H,11,14,16-18H2,1-10H3/t23-,27+,28+,29?,30+,31-/m0/s1
InChIKeySBGHJZAAIGGLGH-MNQPMVIGSA-N
MW498.70 g/mol
LogP6.30
Rot. Bonds9

About (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

(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 (PubChem CID 44575718) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44575718
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Name(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
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(C)C(=O)C3(CC=C(C)C)O[C@]2(O)[C@]1(C(=O)C(C)C)C3=O
InChIInChI=1S/C31H46O5/c1-19(2)12-11-16-27(9)23(14-13-20(3)4)18-28(10)25(33)29(17-15-21(5)6)26(34)30(27,24(32)22(7)8)31(28,35)36-29/h12-13,15,22-23,35H,11,14,16-18H2,1-10H3/t23-,27+,28+,29?,30+,31-/m0/s1
InChIKeySBGHJZAAIGGLGH-MNQPMVIGSA-N
XLogP6.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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)-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
(1S,5R,7S,8R)-3-chloro-4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 135029754
(1S,9S,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
CID 101117449
(1R,3S,4R,5R,7S)-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
CID 102129926
(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
(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
(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
N-cyclohexylcyclohexanamine;(1R,5R,7R,8R)-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 166639707
N-cyclohexylcyclohexanamine;(1R,5R,7S,8R)-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 46926346
(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
(1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
CID 132965802

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(C)C(=O)C3(CC=C(C)C)O[C@]2(O)[C@]1(C(=O)C(C)C)C3=O.
What is the InChIKey of (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?
The InChIKey is SBGHJZAAIGGLGH-MNQPMVIGSA-N. The full InChI is InChI=1S/C31H46O5/c1-19(2)12-11-16-27(9)23(14-13-20(3)4)18-28(10)25(33)29(17-15-21(5)6)26(34)30(27,24(32)22(7)8)31(28,35)36-29/h12-13,15,22-23,35H,11,14,16-18H2,1-10H3/t23-,27+,28+,29?,30+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.70 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44575718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).