(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

C35H52O5 — CID 162818041

IUPAC(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
SMILESCC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(C/C=C(\C)CO)C(=O)[C@]1(C(=O)C(C)C)C(=O)C(CC=C(C)C)=C2O
InChIInChI=1S/C35H52O5/c1-22(2)12-11-18-33(10)27(15-13-23(3)4)20-34(19-17-26(9)21-36)30(38)28(16-14-24(5)6)31(39)35(33,32(34)40)29(37)25(7)8/h12-14,17,25,27,36,38H,11,15-16,18-21H2,1-10H3/b26-17+/t27-,33+,34-,35+/m1/s1
InChIKeySBJDKVGRDHIBSA-VIODULMBSA-N
MW552.80 g/mol
LogP7.96
Rot. Bonds12

About (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

(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 (PubChem CID 162818041) has the molecular formula C35H52O5 and a molecular weight of 552.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162818041
Molecular FormulaC35H52O5
Molecular Weight552.80 g/mol
Exact Mass552.38
IUPAC Name(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
SMILESCC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(C/C=C(\C)CO)C(=O)[C@]1(C(=O)C(C)C)C(=O)C(CC=C(C)C)=C2O
InChIInChI=1S/C35H52O5/c1-22(2)12-11-18-33(10)27(15-13-23(3)4)20-34(19-17-26(9)21-36)30(38)28(16-14-24(5)6)31(39)35(33,32(34)40)29(37)25(7)8/h12-14,17,25,27,36,38H,11,15-16,18-21H2,1-10H3/b26-17+/t27-,33+,34-,35+/m1/s1
InChIKeySBJDKVGRDHIBSA-VIODULMBSA-N
XLogP7.96
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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)-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
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
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
(1S,5R,7R,8S)-1-butanoyl-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 46839355
(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,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,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
(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
1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 162141523
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(C/C=C(\C)CO)C(=O)[C@]1(C(=O)C(C)C)C(=O)C(CC=C(C)C)=C2O.
What is the InChIKey of (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?
The InChIKey is SBJDKVGRDHIBSA-VIODULMBSA-N. The full InChI is InChI=1S/C35H52O5/c1-22(2)12-11-18-33(10)27(15-13-23(3)4)20-34(19-17-26(9)21-36)30(38)28(16-14-24(5)6)31(39)35(33,32(34)40)29(37)25(7)8/h12-14,17,25,27,36,38H,11,15-16,18-21H2,1-10H3/b26-17+/t27-,33+,34-,35+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 552.80 g/mol, XLogP of 7.96, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162818041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).